W2P

N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)butanamide

Created:	2012-12-06
Last modified:	2024-09-27

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1 entries where W2P is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	67
Chiral Atom Count	0
Bond Count	70
Aromatic Bond Count	22

2D diagram of W2P

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Chemical Component Summary
Name	N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)butanamide
Systematic Name (OpenEye OEToolkits)	N-[2-[4-[[3-chloranyl-4-[3-(trifluoromethyl)phenoxy]phenyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-(dimethylamino)butanamide
Formula	C₂₇ H₂₈ Cl F₃ N₆ O₂
Molecular Weight	560.998
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c4cc(Oc1ccc(cc1Cl)Nc2ncnc3c2n(cc3)CCNC(=O)CCCN(C)C)ccc4
SMILES	CACTVS	3.370	CN(C)CCCC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12
SMILES	OpenEye OEToolkits	1.7.6	CN(C)CCCC(=O)NCCn1ccc2c1c(ncn2)Nc3ccc(c(c3)Cl)Oc4cccc(c4)C(F)(F)F
Canonical SMILES	CACTVS	3.370	CN(C)CCCC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12
Canonical SMILES	OpenEye OEToolkits	1.7.6	CN(C)CCCC(=O)NCCn1ccc2c1c(ncn2)Nc3ccc(c(c3)Cl)Oc4cccc(c4)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C27H28ClF3N6O2/c1-36(2)12-4-7-24(38)32-11-14-37-13-10-22-25(37)26(34-17-33-22)35-19-8-9-23(21(28)16-19)39-20-6-3-5-18(15-20)27(29,30)31/h3,5-6,8-10,13,15-17H,4,7,11-12,14H2,1-2H3,(H,32,38)(H,33,34,35)
InChIKey	InChI	1.03	NYVVVTXEFVDYBD-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	78225569

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