5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione

C37H39ClN6O5 — CID 177214986

IUPAC5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nc(C)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1C(NC1CCOCC1O)CC2
InChIInChI=1S/C37H39ClN6O5/c1-19-16-29-32(36(46)44(4)37(47)43(29)3)34(39-19)41-25-11-7-8-22(20(25)2)23-9-6-10-24(33(23)38)28-17-21-12-13-27(31(21)35(42-28)48-5)40-26-14-15-49-18-30(26)45/h6-11,16-17,26-27,30,40,45H,12-15,18H2,1-5H3,(H,39,41)
InChIKeyJNFUVKZEUIZFQI-UHFFFAOYSA-N
MW683.21 g/mol
LogP5.11
Rot. Bonds7

About 5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione

5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 177214986) has the molecular formula C37H39ClN6O5 and a molecular weight of 683.21 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione
PubChem CID177214986
Molecular FormulaC37H39ClN6O5
Molecular Weight683.21 g/mol
Exact Mass682.27
IUPAC Name5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nc(C)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1C(NC1CCOCC1O)CC2
InChIInChI=1S/C37H39ClN6O5/c1-19-16-29-32(36(46)44(4)37(47)43(29)3)34(39-19)41-25-11-7-8-22(20(25)2)23-9-6-10-24(33(23)38)28-17-21-12-13-27(31(21)35(42-28)48-5)40-26-14-15-49-18-30(26)45/h6-11,16-17,26-27,30,40,45H,12-15,18H2,1-5H3,(H,39,41)
InChIKeyJNFUVKZEUIZFQI-UHFFFAOYSA-N
XLogP5.11
TPSA132.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.21
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177214702
5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 177215392
5-[3-[2-chloro-3-[1-methoxy-7-(oxan-4-ylamino)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione
CID 177215928
5-[3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177215516
(5Z,6E)-5-[amino-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione
CID 177214918
5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[[(4R)-3,4,5,6-tetrahydro-2H-pyran-5-id-4-yl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one;molybdenum
CID 177215860
N-[3-[3-[(7S)-7-[[(3R,4R)-3-hydroxyoxan-4-yl]amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 167338603
5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177216498
5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177215699
5-[3-[2-chloro-3-[1-methoxy-7-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione
CID 177216462
5-[3-[2-chloro-3-[(7S)-7-[(5R)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177215022
5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177215241

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione (CID 177214986) is 5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione is COc1nc(-c2cccc(-c3cccc(Nc4nc(C)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1C(NC1CCOCC1O)CC2.
What is the InChIKey of 5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione?
The InChIKey is JNFUVKZEUIZFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClN6O5/c1-19-16-29-32(36(46)44(4)37(47)43(29)3)34(39-19)41-25-11-7-8-22(20(25)2)23-9-6-10-24(33(23)38)28-17-21-12-13-27(31(21)35(42-28)48-5)40-26-14-15-49-18-30(26)45/h6-11,16-17,26-27,30,40,45H,12-15,18H2,1-5H3,(H,39,41).
What are the key properties of 5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione?
5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 683.21 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177214986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).