2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;7H-cyclopenta[d]pyrimidine;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[3,2-c]pyridin-1-yl-7H-pyrrolo[3,4-b]pyridin-5-one;bis(2-pyrrolo[3,2-c]pyridin-1-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one)

C72H57ClN16O6 — CID 158103520

IUPAC2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;7H-cyclopenta[d]pyrimidine;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[3,2-c]pyridin-1-yl-7H-pyrrolo[3,4-b]pyridin-5-one;bis(2-pyrrolo[3,2-c]pyridin-1-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one)
SMILESC1=Cc2cncnc2C1.COc1ccc(CN2Cc3nc(-n4ccc5cnccc54)ccc3C2=O)cc1.COc1ccc(CN2Cc3nc(Cl)ccc3C2=O)cc1.O=C1NCc2nc(-n3ccc4cnccc43)ccc21.O=C1NCc2nc(-n3ccc4cnccc43)ccc21
InChIInChI=1S/C22H18N4O2.C15H13ClN2O2.2C14H10N4O.C7H6N2/c1-28-17-4-2-15(3-5-17)13-25-14-19-18(22(25)27)6-7-21(24-19)26-11-9-16-12-23-10-8-20(16)26;1-20-11-4-2-10(3-5-11)8-18-9-13-12(15(18)19)6-7-14(16)17-13;2*19-14-10-1-2-13(17-11(10)8-16-14)18-6-4-9-7-15-5-3-12(9)18;1-2-6-4-8-5-9-7(6)3-1/h2-12H,13-14H2,1H3;2-7H,8-9H2,1H3;2*1-7H,8H2,(H,16,19);1-2,4-5H,3H2
InChIKeyFPODOTOJOQEDEN-UHFFFAOYSA-N
MW1277.81 g/mol
LogP10.86
Rot. Bonds9

About 2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;7H-cyclopenta[d]pyrimidine;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[3,2-c]pyridin-1-yl-7H-pyrrolo[3,4-b]pyridin-5-one;bis(2-pyrrolo[3,2-c]pyridin-1-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one)

2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;7H-cyclopenta[d]pyrimidine;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[3,2-c]pyridin-1-yl-7H-pyrrolo[3,4-b]pyridin-5-one;bis(2-pyrrolo[3,2-c]pyridin-1-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one) (PubChem CID 158103520) has the molecular formula C72H57ClN16O6 and a molecular weight of 1277.81 g/mol. Its IUPAC name is 2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;7H-cyclopenta[d]pyrimidine;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[3,2-c]pyridin-1-yl-7H-pyrrolo[3,4-b]pyridin-5-one;bis(2-pyrrolo[3,2-c]pyridin-1-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one).

Molecular Properties

Compound Name2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;7H-cyclopenta[d]pyrimidine;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[3,2-c]pyridin-1-yl-7H-pyrrolo[3,4-b]pyridin-5-one;bis(2-pyrrolo[3,2-c]pyridin-1-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one)
PubChem CID158103520
Molecular FormulaC72H57ClN16O6
Molecular Weight1277.81 g/mol
Exact Mass1276.43
IUPAC Name2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;7H-cyclopenta[d]pyrimidine;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[3,2-c]pyridin-1-yl-7H-pyrrolo[3,4-b]pyridin-5-one;bis(2-pyrrolo[3,2-c]pyridin-1-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one)
SMILESC1=Cc2cncnc2C1.COc1ccc(CN2Cc3nc(-n4ccc5cnccc54)ccc3C2=O)cc1.COc1ccc(CN2Cc3nc(Cl)ccc3C2=O)cc1.O=C1NCc2nc(-n3ccc4cnccc43)ccc21.O=C1NCc2nc(-n3ccc4cnccc43)ccc21
InChIInChI=1S/C22H18N4O2.C15H13ClN2O2.2C14H10N4O.C7H6N2/c1-28-17-4-2-15(3-5-17)13-25-14-19-18(22(25)27)6-7-21(24-19)26-11-9-16-12-23-10-8-20(16)26;1-20-11-4-2-10(3-5-11)8-18-9-13-12(15(18)19)6-7-14(16)17-13;2*19-14-10-1-2-13(17-11(10)8-16-14)18-6-4-9-7-15-5-3-12(9)18;1-2-6-4-8-5-9-7(6)3-1/h2-12H,13-14H2,1H3;2-7H,8-9H2,1H3;2*1-7H,8H2,(H,16,19);1-2,4-5H,3H2
InChIKeyFPODOTOJOQEDEN-UHFFFAOYSA-N
XLogP10.86
TPSA248.08 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.81
LogP ≤ 510.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;7H-cyclopenta[d]pyrimidine;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[3,2-c]pyridin-1-yl-7H-pyrrolo[3,4-b]pyridin-5-one;bis(2-pyrrolo[3,2-c]pyridin-1-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one) with MolForge

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Related Compounds

[(3R)-3-aminopiperidin-1-yl]-[2-[4-chloro-1-(cyclopropylmethyl)-5-[[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
CID 155131907
(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 159567714
[5-(4-{2-[Bis-(4-methoxy-benzyl)-amino]-pyrimidin-5-yl}-2-morpholin-4-yl-5,6-dihydro-pyrrolo[2,3-d]pyrimidin-7-yl)-pyridin-3-yl]-(4-methyl-piperazin-1-yl)-methanone
CID 67385499
[5-(4-{2-[Bis-(4-methoxy-benzyl)-amino]-pyrimidin-5-yl}-2-morpholin-4-yl-5,6-dihydro-pyrrolo[2,3-d]pyrimidin-7-yl)-pyridin-3-yl]-(4-ethyl-piperazin-1-yl)-methanone
CID 67385737
[5-(4-{2-[Bis-(4-methoxy-benzyl)-amino]-pyrimidin-5-yl}-2-morpholin-4-yl-5,6-dihydro-pyrrolo[2,3-d]pyrimidin-7-yl)-pyridin-3-yl]-morpholin-4-yl-methanone
CID 67385750
5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-5-methyl-2-pyridinyl)methyl]-6-oxo-7H-cyclopenta[d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;2-amino-4-chloro-7-[(3-chloro-5-methyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-methoxy-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 123192312
5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-5-methyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2-chloro-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 123752049
5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-hydroxyethyl)-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-methylpentyl)-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide
CID 123981404
[4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 134177430
5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 143894180
tris(6-[(2-amino-3-methyl-4-pyridinyl)amino]-4-methylspiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclohexane]-3-one);6'-chloro-2'-[(4-methoxyphenyl)methyl]-4'-methylspiro[cyclohexane-1,1'-pyrrolo[3,4-c]pyridine]-3'-one;2-chloro-3-methylpyridin-4-amine;6-[(2-chloro-3-methyl-4-pyridinyl)amino]-4-methylspiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclohexane]-3-one
CID 157057062
1-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-2,3-dihydroindole-4-carboxamide;1-(2-aminopyrimidin-4-yl)-N-[(1S)-1-phenylpropyl]indole-4-carboxamide;4-[(3-chlorophenyl)methyl]pyrimidin-2-amine;1-(2,6-diaminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]indole-4-carboxamide;methane;sulfane
CID 157129565

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;7H-cyclopenta[d]pyrimidine;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[3,2-c]pyridin-1-yl-7H-pyrrolo[3,4-b]pyridin-5-one;bis(2-pyrrolo[3,2-c]pyridin-1-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one)?
The IUPAC name of 2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;7H-cyclopenta[d]pyrimidine;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[3,2-c]pyridin-1-yl-7H-pyrrolo[3,4-b]pyridin-5-one;bis(2-pyrrolo[3,2-c]pyridin-1-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one) (CID 158103520) is 2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;7H-cyclopenta[d]pyrimidine;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[3,2-c]pyridin-1-yl-7H-pyrrolo[3,4-b]pyridin-5-one;bis(2-pyrrolo[3,2-c]pyridin-1-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one).
What is the SMILES notation for 2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;7H-cyclopenta[d]pyrimidine;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[3,2-c]pyridin-1-yl-7H-pyrrolo[3,4-b]pyridin-5-one;bis(2-pyrrolo[3,2-c]pyridin-1-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one)?
The canonical SMILES for 2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;7H-cyclopenta[d]pyrimidine;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[3,2-c]pyridin-1-yl-7H-pyrrolo[3,4-b]pyridin-5-one;bis(2-pyrrolo[3,2-c]pyridin-1-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one) is C1=Cc2cncnc2C1.COc1ccc(CN2Cc3nc(-n4ccc5cnccc54)ccc3C2=O)cc1.COc1ccc(CN2Cc3nc(Cl)ccc3C2=O)cc1.O=C1NCc2nc(-n3ccc4cnccc43)ccc21.O=C1NCc2nc(-n3ccc4cnccc43)ccc21.
What is the InChIKey of 2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;7H-cyclopenta[d]pyrimidine;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[3,2-c]pyridin-1-yl-7H-pyrrolo[3,4-b]pyridin-5-one;bis(2-pyrrolo[3,2-c]pyridin-1-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one)?
The InChIKey is FPODOTOJOQEDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2.C15H13ClN2O2.2C14H10N4O.C7H6N2/c1-28-17-4-2-15(3-5-17)13-25-14-19-18(22(25)27)6-7-21(24-19)26-11-9-16-12-23-10-8-20(16)26;1-20-11-4-2-10(3-5-11)8-18-9-13-12(15(18)19)6-7-14(16)17-13;2*19-14-10-1-2-13(17-11(10)8-16-14)18-6-4-9-7-15-5-3-12(9)18;1-2-6-4-8-5-9-7(6)3-1/h2-12H,13-14H2,1H3;2-7H,8-9H2,1H3;2*1-7H,8H2,(H,16,19);1-2,4-5H,3H2.
What are the key properties of 2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;7H-cyclopenta[d]pyrimidine;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[3,2-c]pyridin-1-yl-7H-pyrrolo[3,4-b]pyridin-5-one;bis(2-pyrrolo[3,2-c]pyridin-1-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one)?
2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;7H-cyclopenta[d]pyrimidine;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[3,2-c]pyridin-1-yl-7H-pyrrolo[3,4-b]pyridin-5-one;bis(2-pyrrolo[3,2-c]pyridin-1-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one) has a molecular weight of 1277.81 g/mol, XLogP of 10.86, 9 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;7H-cyclopenta[d]pyrimidine;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[3,2-c]pyridin-1-yl-7H-pyrrolo[3,4-b]pyridin-5-one;bis(2-pyrrolo[3,2-c]pyridin-1-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one) is sourced from PubChem (CID 158103520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).