S03

1-{4-[4-AMINO-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL]BENZYL}PIPERIDIN-4-OL

Created:	2005-02-07
Last modified:	2011-06-04

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1 entries where S03 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	0
Bond Count	63
Aromatic Bond Count	24

2D diagram of S03

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Chemical Component Summary
Name	1-{4-[4-AMINO-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL]BENZYL}PIPERIDIN-4-OL
Systematic Name (OpenEye OEToolkits)	1-[[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]methyl]piperidin-4-ol
Formula	C₂₅ H₂₇ N₅ O₂
Molecular Weight	429.514
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(c1cccc(c1)c3c2c(ncnc2n(c3)c4ccc(cc4)CN5CCC(O)CC5)N)C
SMILES	CACTVS	3.341	COc1cccc(c1)c2cn(c3ccc(CN4CCC(O)CC4)cc3)c5ncnc(N)c25
SMILES	OpenEye OEToolkits	1.5.0	COc1cccc(c1)c2cn(c3c2c(ncn3)N)c4ccc(cc4)CN5CCC(CC5)O
Canonical SMILES	CACTVS	3.341	COc1cccc(c1)c2cn(c3ccc(CN4CCC(O)CC4)cc3)c5ncnc(N)c25
Canonical SMILES	OpenEye OEToolkits	1.5.0	COc1cccc(c1)c2cn(c3c2c(ncn3)N)c4ccc(cc4)CN5CCC(CC5)O
InChI	InChI	1.03	InChI=1S/C25H27N5O2/c1-32-21-4-2-3-18(13-21)22-15-30(25-23(22)24(26)27-16-28-25)19-7-5-17(6-8-19)14-29-11-9-20(31)10-12-29/h2-8,13,15-16,20,31H,9-12,14H2,1H3,(H2,26,27,28)
InChIKey	InChI	1.03	WUYMUVBIVVABRN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	5494445

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