methyl 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate

C28H22ClFN6O2 — CID 11989324

IUPACmethyl 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2nc(N(C)Cc3ccccc3)ccc12
InChIInChI=1S/C28H22ClFN6O2/c1-36(16-17-6-4-3-5-7-17)24-11-9-19-25(32-23-12-13-31-15-21(23)28(37)38-2)34-27(35-26(19)33-24)20-14-18(29)8-10-22(20)30/h3-15H,16H2,1-2H3,(H,31,32,33,34,35)
InChIKeyLXQYTOVGXFVAQP-UHFFFAOYSA-N
MW528.98 g/mol
LogP6.05
Rot. Bonds7

About methyl 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate

methyl 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 11989324) has the molecular formula C28H22ClFN6O2 and a molecular weight of 528.98 g/mol. Its IUPAC name is methyl 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID11989324
Molecular FormulaC28H22ClFN6O2
Molecular Weight528.98 g/mol
Exact Mass528.15
IUPAC Namemethyl 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2nc(N(C)Cc3ccccc3)ccc12
InChIInChI=1S/C28H22ClFN6O2/c1-36(16-17-6-4-3-5-7-17)24-11-9-19-25(32-23-12-13-31-15-21(23)28(37)38-2)34-27(35-26(19)33-24)20-14-18(29)8-10-22(20)30/h3-15H,16H2,1-2H3,(H,31,32,33,34,35)
InChIKeyLXQYTOVGXFVAQP-UHFFFAOYSA-N
XLogP6.05
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.98
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate with MolForge

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Related Compounds

4-[[2-(5-Chloro-2-fluoro-phenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxamide
CID 11524054
3-Pyridinecarboxamide, 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-N-methyl-
CID 11855958
2-[(2-Phenylquinazolin-4-yl)amino]ethyl pyridine-3-carboxylate
CID 1643484
methyl 5-chloro-6-(2-morpholino-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinate
CID 52948674
Methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate
CID 58972807
Synthesis of 4-[[2-amino-6-(5-chloro-2-fluoro-phenyl)-3-isopropenyl-4-pyridyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
CID 118211146
Ethyl 4-[(3-chloro-4-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 19258404
Methyl 5-chloro-6-[2-(methylsulfanyl)-4-{[4-(trifluoromethyl)phenyl]amino}-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate
CID 58972567
4-[7-Amino-2-(5-chloro-2-fluoro-phenyl)-pyrido[2,3-d]pyrimidin-4-ylamino]-N-methyl-nicotinamide
CID 11855960
4-[[2-(5-chloro-2-fluoro-phenyl)-7-(2-dimethylaminoethylamino)pyrido[2,3-d]pyrimidin-4-yl]amino]-N-methyl-pyridine-3-carboxamide
CID 11855961
4-[[2-(5-chloro-2-fluoro-phenyl)-7-(2-methoxyethylamino)pyrido[2,3-d]pyrimidin-4-yl]amino]-N-methyl-pyridine-3-carboxamide
CID 11856225
Methyl 4-[[2-(5-chloro-2-fluoro-phenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 11856229

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 11989324) is methyl 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate is COC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2nc(N(C)Cc3ccccc3)ccc12.
What is the InChIKey of methyl 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is LXQYTOVGXFVAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN6O2/c1-36(16-17-6-4-3-5-7-17)24-11-9-19-25(32-23-12-13-31-15-21(23)28(37)38-2)34-27(35-26(19)33-24)20-14-18(29)8-10-22(20)30/h3-15H,16H2,1-2H3,(H,31,32,33,34,35).
What are the key properties of methyl 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
methyl 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 528.98 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 11989324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).