4-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hydroxybenzamide

C25H24Cl2N6O4 — CID 70960629

IUPAC4-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hydroxybenzamide
SMILESCOn1c(=O)c(-c2cc(NC(=O)c3ccc(Cl)c(O)c3)ccc2Cl)cc2cnc(NCCN(C)C)nc21
InChIInChI=1S/C25H24Cl2N6O4/c1-32(2)9-8-28-25-29-13-15-10-18(24(36)33(37-3)22(15)31-25)17-12-16(5-7-19(17)26)30-23(35)14-4-6-20(27)21(34)11-14/h4-7,10-13,34H,8-9H2,1-3H3,(H,30,35)(H,28,29,31)
InChIKeyADYMKFCHOQKLCA-UHFFFAOYSA-N
MW543.41 g/mol
LogP3.76
Rot. Bonds8

About 4-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hydroxybenzamide

4-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hydroxybenzamide (PubChem CID 70960629) has the molecular formula C25H24Cl2N6O4 and a molecular weight of 543.41 g/mol. Its IUPAC name is 4-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hydroxybenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hydroxybenzamide
PubChem CID70960629
Molecular FormulaC25H24Cl2N6O4
Molecular Weight543.41 g/mol
Exact Mass542.12
IUPAC Name4-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hydroxybenzamide
SMILESCOn1c(=O)c(-c2cc(NC(=O)c3ccc(Cl)c(O)c3)ccc2Cl)cc2cnc(NCCN(C)C)nc21
InChIInChI=1S/C25H24Cl2N6O4/c1-32(2)9-8-28-25-29-13-15-10-18(24(36)33(37-3)22(15)31-25)17-12-16(5-7-19(17)26)30-23(35)14-4-6-20(27)21(34)11-14/h4-7,10-13,34H,8-9H2,1-3H3,(H,30,35)(H,28,29,31)
InChIKeyADYMKFCHOQKLCA-UHFFFAOYSA-N
XLogP3.76
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.41
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-chloro-3-[8-methoxy-2-(2-methoxyethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-5-methylcyclohexa-1,3-diene-1-carboxamide
CID 143881146
3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 87649714
N-[3-(2-anilino-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl)-4-chlorophenyl]-3-(trifluoromethyl)benzamide
CID 24936955
2-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-6-(diethylamino)pyridine-4-carboxamide
CID 143881163
N-[3-(2-anilino-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl)-4-chlorophenyl]-N-methylpropanamide
CID 24936831
N-[3-(2-anilino-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]benzamide
CID 24936706
6-(2,6-dichlorophenyl)-2-[[5-[4-(dimethylamino)butanoyl]-1-methylpyrrol-3-yl]amino]-8-methoxypyrido[2,3-d]pyrimidin-7-one;vanadium
CID 161331394
N-(4-chloro-3-pyridin-2-ylphenyl)-6-[2-(dimethylamino)ethylamino]pyridine-3-carboxamide
CID 58614711
N-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide
CID 109253577
2-[4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 67334505
N-(3-chloro-4-methoxyphenyl)-2-[2-(dimethylamino)ethylamino]pyridine-4-carboxamide
CID 109167847
N-[4-chloro-3-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 69287105

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hydroxybenzamide?
The IUPAC name of 4-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hydroxybenzamide (CID 70960629) is 4-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hydroxybenzamide.
What is the SMILES notation for 4-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hydroxybenzamide?
The canonical SMILES for 4-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hydroxybenzamide is COn1c(=O)c(-c2cc(NC(=O)c3ccc(Cl)c(O)c3)ccc2Cl)cc2cnc(NCCN(C)C)nc21.
What is the InChIKey of 4-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hydroxybenzamide?
The InChIKey is ADYMKFCHOQKLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N6O4/c1-32(2)9-8-28-25-29-13-15-10-18(24(36)33(37-3)22(15)31-25)17-12-16(5-7-19(17)26)30-23(35)14-4-6-20(27)21(34)11-14/h4-7,10-13,34H,8-9H2,1-3H3,(H,30,35)(H,28,29,31).
What are the key properties of 4-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hydroxybenzamide?
4-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hydroxybenzamide has a molecular weight of 543.41 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hydroxybenzamide is sourced from PubChem (CID 70960629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).