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

C25H27N7O — CID 171546620

IUPAC1-cyclopentyl-3-[5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESC#Cc1cc(NC(=O)NC2CCCC2)nc2nc(Nc3cccc4c3CCN(C)C4)ncc12
InChIInChI=1S/C25H27N7O/c1-3-16-13-22(30-25(33)27-18-8-4-5-9-18)29-23-20(16)14-26-24(31-23)28-21-10-6-7-17-15-32(2)12-11-19(17)21/h1,6-7,10,13-14,18H,4-5,8-9,11-12,15H2,2H3,(H3,26,27,28,29,30,31,33)
InChIKeyRVAXKJMLAMKHRS-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.80
Rot. Bonds4

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

1-cyclopentyl-3-[5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 171546620) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 1-cyclopentyl-3-[5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

Compound Name1-cyclopentyl-3-[5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]urea
PubChem CID171546620
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name1-cyclopentyl-3-[5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESC#Cc1cc(NC(=O)NC2CCCC2)nc2nc(Nc3cccc4c3CCN(C)C4)ncc12
InChIInChI=1S/C25H27N7O/c1-3-16-13-22(30-25(33)27-18-8-4-5-9-18)29-23-20(16)14-26-24(31-23)28-21-10-6-7-17-15-32(2)12-11-19(17)21/h1,6-7,10,13-14,18H,4-5,8-9,11-12,15H2,2H3,(H3,26,27,28,29,30,31,33)
InChIKeyRVAXKJMLAMKHRS-UHFFFAOYSA-N
XLogP3.80
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-cyclopentyl-3-[5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]urea with MolForge

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Related Compounds

1-cyclopentyl-3-[5-ethynyl-2-[(2-methyl-1,3-dihydroisoindol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]urea
CID 171546553
1-cyclopentyl-3-[5-ethynyl-2-[3-(methylamino)anilino]pyrido[2,3-d]pyrimidin-7-yl]urea
CID 171546411
8-cyclopentyl-5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 171547313
1-[2-[3-(cyclobutylmethylamino)-4-(4-methylpiperazin-1-yl)anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]-3-cyclopentylurea
CID 171546241
1-cyclopentyl-3-[5-ethynyl-2-[2-[3-(methylsulfonylmethyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea
CID 171546484
1-cyclopentyl-3-[2-[4-[2-(dimethylamino)ethoxy]anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]urea
CID 171546652
cyclopentyl N-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]carbamate
CID 171546287
1-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]-3-(oxetan-3-ylmethyl)urea
CID 171546462
1-cyclopentyl-3-[5-methyl-2-[3-[methyl-[3-(methylsulfonylmethyl)cyclobutyl]amino]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea
CID 171546436
1-(2-amino-5-methylpyrido[2,3-d]pyrimidin-7-yl)-3-cyclohexylurea
CID 141037416
N-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxamide
CID 171546237
1-cyclopentyl-3-[5-[(5,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-(4-methylpiperazin-1-yl)phenyl]urea
CID 171547301

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The IUPAC name of 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) is 1-cyclopentyl-3-[5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]urea.
What is the SMILES notation for 1-cyclopentyl-3-[5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The canonical SMILES for 1-cyclopentyl-3-[5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]urea is C#Cc1cc(NC(=O)NC2CCCC2)nc2nc(Nc3cccc4c3CCN(C)C4)ncc12.
What is the InChIKey of 1-cyclopentyl-3-[5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The InChIKey is RVAXKJMLAMKHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-3-16-13-22(30-25(33)27-18-8-4-5-9-18)29-23-20(16)14-26-24(31-23)28-21-10-6-7-17-15-32(2)12-11-19(17)21/h1,6-7,10,13-14,18H,4-5,8-9,11-12,15H2,2H3,(H3,26,27,28,29,30,31,33).
What are the key properties of 1-cyclopentyl-3-[5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]urea?
1-cyclopentyl-3-[5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 441.54 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 171546620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).