2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(3-methoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]-N-propan-2-ylacetamide

C28H30ClN5O3 — CID 25217244

IUPAC2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(3-methoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc3cnc(-c4cc(Cl)cc(CN(C)C)c4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIInChI=1S/C28H30ClN5O3/c1-17(2)31-26(35)16-34-27(19-7-6-8-22(12-19)37-5)32-25-14-30-24(13-23(25)28(34)36)20-9-18(15-33(3)4)10-21(29)11-20/h6-14,17H,15-16H2,1-5H3,(H,31,35)
InChIKeyAFDBJQALOZHRGF-UHFFFAOYSA-N
MW520.03 g/mol
LogP4.37
Rot. Bonds8

About 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(3-methoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]-N-propan-2-ylacetamide

2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(3-methoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]-N-propan-2-ylacetamide (PubChem CID 25217244) has the molecular formula C28H30ClN5O3 and a molecular weight of 520.03 g/mol. Its IUPAC name is 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(3-methoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(3-methoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
PubChem CID25217244
Molecular FormulaC28H30ClN5O3
Molecular Weight520.03 g/mol
Exact Mass519.20
IUPAC Name2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(3-methoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc3cnc(-c4cc(Cl)cc(CN(C)C)c4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIInChI=1S/C28H30ClN5O3/c1-17(2)31-26(35)16-34-27(19-7-6-8-22(12-19)37-5)32-25-14-30-24(13-23(25)28(34)36)20-9-18(15-33(3)4)10-21(29)11-20/h6-14,17H,15-16H2,1-5H3,(H,31,35)
InChIKeyAFDBJQALOZHRGF-UHFFFAOYSA-N
XLogP4.37
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.03
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(3-methoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]-N-propan-2-ylacetamide with MolForge

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Related Compounds

4-[[6-[(3-Methoxyphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11662242
2-Methoxy-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyridin-3-yl-butyl)-amide
CID 13557473
2-(6-(6-((dimethylamino)methyl)pyridin-2-yl)-2-(3-methoxyphenyl)-4-oxoquinazolin-3(4H)-yl)-N-isopropylacetamide
CID 54581898
2-(6-(5-((dimethylamino)methyl)pyridin-3-yl)-2-(3-methoxyphenyl)-4-oxoquinazolin-3(4H)-yl)-N-isopropylacetamide
CID 54582808
2-(6-(4-((dimethylamino)methyl)pyridin-2-yl)-2-(3-methoxyphenyl)-4-oxoquinazolin-3(4H)-yl)-N-isopropylacetamide
CID 54586699
N-[(3-methoxyphenyl)methyl]-4-oxo-3H-pyrido[3,4-d]pyrimidine-2-carboxamide
CID 135982291
3-chloro-N-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl}benzamide
CID 3240145
N-[2-ethyl-3-[(3-methoxyphenyl)methyl]-4-oxoquinazolin-6-yl]pyridine-4-carboxamide
CID 44754231
7-Chloro-2-[2-[5-(4-methoxyphenyl)-2-pyridinyl]ethylamino]-3-methylquinazolin-4-one
CID 134132173
[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]-[2-(3-methoxyphenyl)-4-pyridinyl]methanone
CID 137635009
6-chloro-N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 122437409
picolinoyl-Phe(3-Cl)-Phg(3-OMe)-Val-CF3
CID 145361358

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(3-methoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(3-methoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]-N-propan-2-ylacetamide (CID 25217244) is 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(3-methoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(3-methoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(3-methoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]-N-propan-2-ylacetamide is COc1cccc(-c2nc3cnc(-c4cc(Cl)cc(CN(C)C)c4)cc3c(=O)n2CC(=O)NC(C)C)c1.
What is the InChIKey of 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(3-methoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]-N-propan-2-ylacetamide?
The InChIKey is AFDBJQALOZHRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O3/c1-17(2)31-26(35)16-34-27(19-7-6-8-22(12-19)37-5)32-25-14-30-24(13-23(25)28(34)36)20-9-18(15-33(3)4)10-21(29)11-20/h6-14,17H,15-16H2,1-5H3,(H,31,35).
What are the key properties of 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(3-methoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]-N-propan-2-ylacetamide?
2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(3-methoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]-N-propan-2-ylacetamide has a molecular weight of 520.03 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(3-methoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 25217244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).