2-(dimethylamino)-N-[4-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-N-methylacetamide

C27H32N6O3 — CID 171546846

IUPAC2-(dimethylamino)-N-[4-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-N-methylacetamide
SMILESC#Cc1cc(=O)n(C2CCC(N(C)C(=O)CN(C)C)CC2)c2nc(Nc3ccccc3OC)ncc12
InChIInChI=1S/C27H32N6O3/c1-6-18-15-24(34)33(20-13-11-19(12-14-20)32(4)25(35)17-31(2)3)26-21(18)16-28-27(30-26)29-22-9-7-8-10-23(22)36-5/h1,7-10,15-16,19-20H,11-14,17H2,2-5H3,(H,28,29,30)
InChIKeyBSVGWVLQJUJCQE-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.03
Rot. Bonds7

About 2-(dimethylamino)-N-[4-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-N-methylacetamide

2-(dimethylamino)-N-[4-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-N-methylacetamide (PubChem CID 171546846) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[4-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[4-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-N-methylacetamide
PubChem CID171546846
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name2-(dimethylamino)-N-[4-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-N-methylacetamide
SMILESC#Cc1cc(=O)n(C2CCC(N(C)C(=O)CN(C)C)CC2)c2nc(Nc3ccccc3OC)ncc12
InChIInChI=1S/C27H32N6O3/c1-6-18-15-24(34)33(20-13-11-19(12-14-20)32(4)25(35)17-31(2)3)26-21(18)16-28-27(30-26)29-22-9-7-8-10-23(22)36-5/h1,7-10,15-16,19-20H,11-14,17H2,2-5H3,(H,28,29,30)
InChIKeyBSVGWVLQJUJCQE-UHFFFAOYSA-N
XLogP3.03
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-(4-aminophenyl)-5-ethynyl-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one
CID 171547514
N-[3-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanesulfonamide
CID 171546685
8-cyclopentyl-5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 171547313
5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one
CID 171547233
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 163387131
4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide
CID 67159076
N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]acetamide
CID 171546711
5-amino-8-cyclohexyl-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 177309638
5-ethynyl-2-[4-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
CID 171546686
8-(2-aminopyrimidin-4-yl)-9-cyclopropyl-N-(2-methoxyphenyl)purin-2-amine
CID 174584365
2-(2-methoxyanilino)-8-(4-nitrophenyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
CID 171546757
4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 67159686

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[4-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-N-methylacetamide?
The IUPAC name of 2-(dimethylamino)-N-[4-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-N-methylacetamide (CID 171546846) is 2-(dimethylamino)-N-[4-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-N-methylacetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[4-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-N-methylacetamide?
The canonical SMILES for 2-(dimethylamino)-N-[4-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-N-methylacetamide is C#Cc1cc(=O)n(C2CCC(N(C)C(=O)CN(C)C)CC2)c2nc(Nc3ccccc3OC)ncc12.
What is the InChIKey of 2-(dimethylamino)-N-[4-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-N-methylacetamide?
The InChIKey is BSVGWVLQJUJCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-6-18-15-24(34)33(20-13-11-19(12-14-20)32(4)25(35)17-31(2)3)26-21(18)16-28-27(30-26)29-22-9-7-8-10-23(22)36-5/h1,7-10,15-16,19-20H,11-14,17H2,2-5H3,(H,28,29,30).
What are the key properties of 2-(dimethylamino)-N-[4-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-N-methylacetamide?
2-(dimethylamino)-N-[4-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-N-methylacetamide has a molecular weight of 488.59 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[4-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-N-methylacetamide is sourced from PubChem (CID 171546846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).