R25

propan-2-yl 2-[[4-(4-azanylpiperidin-1-yl)-2-methoxy-phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

Created:	2020-08-26
Last modified:	2023-05-03

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1 entries where R25 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	72
Chiral Atom Count	0
Bond Count	76
Aromatic Bond Count	22

2D diagram of R25

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Chemical Component Summary
Name	propan-2-yl 2-[[4-(4-azanylpiperidin-1-yl)-2-methoxy-phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
Systematic Name (OpenEye OEToolkits)	propan-2-yl 2-[[4-(4-azanylpiperidin-1-yl)-2-methoxy-phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
Formula	C₂₉ H₃₄ N₆ O₃
Molecular Weight	514.619
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1cc(ccc1Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)N5CCC(N)CC5
SMILES	OpenEye OEToolkits	2.0.7	CC(C)OC(=O)c1cnc(nc1c2cn(c3c2cccc3)C)Nc4ccc(cc4OC)N5CCC(CC5)N
Canonical SMILES	CACTVS	3.385	COc1cc(ccc1Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)N5CCC(N)CC5
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)OC(=O)c1cnc(nc1c2cn(c3c2cccc3)C)Nc4ccc(cc4OC)N5CCC(CC5)N
InChI	InChI	1.03	InChI=1S/C29H34N6O3/c1-18(2)38-28(36)22-16-31-29(33-27(22)23-17-34(3)25-8-6-5-7-21(23)25)32-24-10-9-20(15-26(24)37-4)35-13-11-19(30)12-14-35/h5-10,15-19H,11-14,30H2,1-4H3,(H,31,32,33)
InChIKey	InChI	1.03	BUTQOIKDMKIAMT-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168008975

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.