2-[[4-[[6-(2-chloro-6-fluorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]ethyl pyridine-3-carboxylate

C29H25ClFN7O5 — CID 58395600

IUPAC2-[[4-[[6-(2-chloro-6-fluorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]ethyl pyridine-3-carboxylate
SMILESCOn1c(=O)c(-c2c(F)cccc2Cl)cc2cnc(Nc3cc(C(=O)N(C)CCOC(=O)c4cccnc4)n(C)c3)nc21
InChIInChI=1S/C29H25ClFN7O5/c1-36(10-11-43-28(41)17-6-5-9-32-14-17)27(40)23-13-19(16-37(23)2)34-29-33-15-18-12-20(24-21(30)7-4-8-22(24)31)26(39)38(42-3)25(18)35-29/h4-9,12-16H,10-11H2,1-3H3,(H,33,34,35)
InChIKeyCOOYEJOQGKOJBY-UHFFFAOYSA-N
MW606.01 g/mol
LogP3.72
Rot. Bonds9

About 2-[[4-[[6-(2-chloro-6-fluorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]ethyl pyridine-3-carboxylate

2-[[4-[[6-(2-chloro-6-fluorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]ethyl pyridine-3-carboxylate (PubChem CID 58395600) has the molecular formula C29H25ClFN7O5 and a molecular weight of 606.01 g/mol. Its IUPAC name is 2-[[4-[[6-(2-chloro-6-fluorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]ethyl pyridine-3-carboxylate.

Molecular Properties

Compound Name2-[[4-[[6-(2-chloro-6-fluorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]ethyl pyridine-3-carboxylate
PubChem CID58395600
Molecular FormulaC29H25ClFN7O5
Molecular Weight606.01 g/mol
Exact Mass605.16
IUPAC Name2-[[4-[[6-(2-chloro-6-fluorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]ethyl pyridine-3-carboxylate
SMILESCOn1c(=O)c(-c2c(F)cccc2Cl)cc2cnc(Nc3cc(C(=O)N(C)CCOC(=O)c4cccnc4)n(C)c3)nc21
InChIInChI=1S/C29H25ClFN7O5/c1-36(10-11-43-28(41)17-6-5-9-32-14-17)27(40)23-13-19(16-37(23)2)34-29-33-15-18-12-20(24-21(30)7-4-8-22(24)31)26(39)38(42-3)25(18)35-29/h4-9,12-16H,10-11H2,1-3H3,(H,33,34,35)
InChIKeyCOOYEJOQGKOJBY-UHFFFAOYSA-N
XLogP3.72
TPSA133.47 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.01
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[[4-[[6-(2-chloro-6-fluorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]ethyl pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-6-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
CID 71695816
8-N-[(1R)-1-(2-chlorophenyl)propyl]-6-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
CID 71695817
6-N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-8-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
CID 89734067
Ethyl 6-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]pyridine-3-carboxylate
CID 137653378
8-(4-Chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-4-pyridyl)morpholino]pyrimido[5,4-d]pyrimidin-4-one
CID 172612143
8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2R)-2-(2-methyl-4-pyridyl)morpholino]pyrimido[5,4-d]pyrimidin-4-one
CID 172612174
[(2R)-2-(2-chloro-4-fluorophenyl)morpholin-4-yl]-(6-imidazol-1-yl-2-pyridinyl)methanone
CID 164643250
ethyl 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
CID 11577293
Ethyl 4-[(8-cyclopentyl-6-fluoro-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2-carboxylate
CID 11620116
ethyl 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate
CID 24860987
2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylate
CID 42610933
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 45274087

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-(2-chloro-6-fluorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]ethyl pyridine-3-carboxylate?
The IUPAC name of 2-[[4-[[6-(2-chloro-6-fluorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]ethyl pyridine-3-carboxylate (CID 58395600) is 2-[[4-[[6-(2-chloro-6-fluorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]ethyl pyridine-3-carboxylate.
What is the SMILES notation for 2-[[4-[[6-(2-chloro-6-fluorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]ethyl pyridine-3-carboxylate?
The canonical SMILES for 2-[[4-[[6-(2-chloro-6-fluorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]ethyl pyridine-3-carboxylate is COn1c(=O)c(-c2c(F)cccc2Cl)cc2cnc(Nc3cc(C(=O)N(C)CCOC(=O)c4cccnc4)n(C)c3)nc21.
What is the InChIKey of 2-[[4-[[6-(2-chloro-6-fluorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]ethyl pyridine-3-carboxylate?
The InChIKey is COOYEJOQGKOJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN7O5/c1-36(10-11-43-28(41)17-6-5-9-32-14-17)27(40)23-13-19(16-37(23)2)34-29-33-15-18-12-20(24-21(30)7-4-8-22(24)31)26(39)38(42-3)25(18)35-29/h4-9,12-16H,10-11H2,1-3H3,(H,33,34,35).
What are the key properties of 2-[[4-[[6-(2-chloro-6-fluorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]ethyl pyridine-3-carboxylate?
2-[[4-[[6-(2-chloro-6-fluorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]ethyl pyridine-3-carboxylate has a molecular weight of 606.01 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[6-(2-chloro-6-fluorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]ethyl pyridine-3-carboxylate is sourced from PubChem (CID 58395600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).