8BP

N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide

Created:	2017-01-17
Last modified:	2024-09-27

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1 entries where 8BP is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	2
Bond Count	59
Aromatic Bond Count	15

2D diagram of 8BP

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Chemical Component Summary
Name	N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
Systematic Name (OpenEye OEToolkits)	~{N}-[(3~{R},4~{R})-4-fluoranyl-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-yl-purin-2-yl]pyrrolidin-3-yl]propanamide
Formula	C₁₉ H₂₆ F N₉ O
Molecular Weight	415.468
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1C(NC(CC)=O)C(CN1c3nc(Nc2cn(C)nc2)c4c(n3)n(cn4)C(C)C)F
SMILES	CACTVS	3.385	CCC(=O)N[CH]1CN(C[CH]1F)c2nc(Nc3cnn(C)c3)c4ncn(C(C)C)c4n2
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)NC1CN(CC1F)c2nc(c3c(n2)n(cn3)C(C)C)Nc4cnn(c4)C
Canonical SMILES	CACTVS	3.385	CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(Nc3cnn(C)c3)c4ncn(C(C)C)c4n2
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(c3c(n2)n(cn3)C(C)C)Nc4cnn(c4)C
InChI	InChI	1.03	InChI=1S/C19H26FN9O/c1-5-15(30)24-14-9-28(8-13(14)20)19-25-17(23-12-6-22-27(4)7-12)16-18(26-19)29(10-21-16)11(2)3/h6-7,10-11,13-14H,5,8-9H2,1-4H3,(H,24,30)(H,23,25,26)/t13-,14-/m1/s1
InChIKey	InChI	1.03	CGULPICMFDDQRH-ZIAGYGMSSA-N

Related Resource References

Resource Name	Reference
PubChem	137348699

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