8-cyclopentyl-5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-one

C24H25N5O — CID 171547313

IUPAC8-cyclopentyl-5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1cc(=O)n(C2CCCC2)c2nc(Nc3cccc4c3CCN(C)C4)ncc12
InChIInChI=1S/C24H25N5O/c1-3-16-13-22(30)29(18-8-4-5-9-18)23-20(16)14-25-24(27-23)26-21-10-6-7-17-15-28(2)12-11-19(17)21/h1,6-7,10,13-14,18H,4-5,8-9,11-12,15H2,2H3,(H,25,26,27)
InChIKeyPVNFDKPAJZBWAG-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.62
Rot. Bonds3

About 8-cyclopentyl-5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-one

8-cyclopentyl-5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 171547313) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 8-cyclopentyl-5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID171547313
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name8-cyclopentyl-5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1cc(=O)n(C2CCCC2)c2nc(Nc3cccc4c3CCN(C)C4)ncc12
InChIInChI=1S/C24H25N5O/c1-3-16-13-22(30)29(18-8-4-5-9-18)23-20(16)14-25-24(27-23)26-21-10-6-7-17-15-28(2)12-11-19(17)21/h1,6-7,10,13-14,18H,4-5,8-9,11-12,15H2,2H3,(H,25,26,27)
InChIKeyPVNFDKPAJZBWAG-UHFFFAOYSA-N
XLogP3.62
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-3-[5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]urea
CID 171546620
5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one
CID 171547233
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
1-cyclopentyl-3-[5-ethynyl-2-[(2-methyl-1,3-dihydroisoindol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]urea
CID 171546553
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 163387131
2-(dimethylamino)-N-[4-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-N-methylacetamide
CID 171546846
8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 137436787
5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
CID 171547091
[2-tert-butyl-1-(8-cyclopentyl-5-ethynyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl] N-(2-phenylethyl)carbamate
CID 163214365
8-cyclopentyl-2-[4-(3-hydroxypyrrolidin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 5330345
N-[3-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanesulfonamide
CID 171546685
8-cyclopentyl-5-methyl-2-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 10114562

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-cyclopentyl-5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-one (CID 171547313) is 8-cyclopentyl-5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclopentyl-5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclopentyl-5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc(=O)n(C2CCCC2)c2nc(Nc3cccc4c3CCN(C)C4)ncc12.
What is the InChIKey of 8-cyclopentyl-5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is PVNFDKPAJZBWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c1-3-16-13-22(30)29(18-8-4-5-9-18)23-20(16)14-25-24(27-23)26-21-10-6-7-17-15-28(2)12-11-19(17)21/h1,6-7,10,13-14,18H,4-5,8-9,11-12,15H2,2H3,(H,25,26,27).
What are the key properties of 8-cyclopentyl-5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
8-cyclopentyl-5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 399.50 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171547313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).