1-cyclopentyl-3-[5-methyl-2-[3-[methyl-[3-(methylsulfonylmethyl)cyclobutyl]amino]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea

C27H35N7O3S — CID 171546436

IUPAC1-cyclopentyl-3-[5-methyl-2-[3-[methyl-[3-(methylsulfonylmethyl)cyclobutyl]amino]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCc1cc(NC(=O)NC2CCCC2)nc2nc(Nc3cccc(N(C)C4CC(CS(C)(=O)=O)C4)c3)ncc12
InChIInChI=1S/C27H35N7O3S/c1-17-11-24(32-27(35)30-19-7-4-5-8-19)31-25-23(17)15-28-26(33-25)29-20-9-6-10-21(14-20)34(2)22-12-18(13-22)16-38(3,36)37/h6,9-11,14-15,18-19,22H,4-5,7-8,12-13,16H2,1-3H3,(H3,28,29,30,31,32,33,35)
InChIKeyUJMMFIOXIXXMKR-UHFFFAOYSA-N
MW537.69 g/mol
LogP4.40
Rot. Bonds8

About 1-cyclopentyl-3-[5-methyl-2-[3-[methyl-[3-(methylsulfonylmethyl)cyclobutyl]amino]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea

1-cyclopentyl-3-[5-methyl-2-[3-[methyl-[3-(methylsulfonylmethyl)cyclobutyl]amino]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 171546436) has the molecular formula C27H35N7O3S and a molecular weight of 537.69 g/mol. Its IUPAC name is 1-cyclopentyl-3-[5-methyl-2-[3-[methyl-[3-(methylsulfonylmethyl)cyclobutyl]amino]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

Compound Name1-cyclopentyl-3-[5-methyl-2-[3-[methyl-[3-(methylsulfonylmethyl)cyclobutyl]amino]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea
PubChem CID171546436
Molecular FormulaC27H35N7O3S
Molecular Weight537.69 g/mol
Exact Mass537.25
IUPAC Name1-cyclopentyl-3-[5-methyl-2-[3-[methyl-[3-(methylsulfonylmethyl)cyclobutyl]amino]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCc1cc(NC(=O)NC2CCCC2)nc2nc(Nc3cccc(N(C)C4CC(CS(C)(=O)=O)C4)c3)ncc12
InChIInChI=1S/C27H35N7O3S/c1-17-11-24(32-27(35)30-19-7-4-5-8-19)31-25-23(17)15-28-26(33-25)29-20-9-6-10-21(14-20)34(2)22-12-18(13-22)16-38(3,36)37/h6,9-11,14-15,18-19,22H,4-5,7-8,12-13,16H2,1-3H3,(H3,28,29,30,31,32,33,35)
InChIKeyUJMMFIOXIXXMKR-UHFFFAOYSA-N
XLogP4.40
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.69
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-cyclopentyl-3-[5-ethynyl-2-[3-(methylamino)anilino]pyrido[2,3-d]pyrimidin-7-yl]urea
CID 171546411
1-(2-amino-5-methylpyrido[2,3-d]pyrimidin-7-yl)-3-cyclohexylurea
CID 141037416
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
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-methyl-1,3-dihydroisoindol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]urea
CID 171546553
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
1-cyclohexyl-3-[6-(cyclohexylcarbamoylamino)-2-pyridinyl]urea
CID 4149033
4-N-cyclopropyl-2-N-[3-(dimethylamino)phenyl]-5-methylpyrimidine-2,4-diamine
CID 117091195
1-cyclopentyl-3-(3-ethoxyphenyl)urea
CID 47264657
2-(3-acetamidoanilino)-4-[cyclobutyl(methyl)amino]pyrimidine-5-carboxamide
CID 66841709
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-methyl-2-[3-[methyl-[3-(methylsulfonylmethyl)cyclobutyl]amino]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The IUPAC name of 1-cyclopentyl-3-[5-methyl-2-[3-[methyl-[3-(methylsulfonylmethyl)cyclobutyl]amino]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea (CID 171546436) is 1-cyclopentyl-3-[5-methyl-2-[3-[methyl-[3-(methylsulfonylmethyl)cyclobutyl]amino]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea.
What is the SMILES notation for 1-cyclopentyl-3-[5-methyl-2-[3-[methyl-[3-(methylsulfonylmethyl)cyclobutyl]amino]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The canonical SMILES for 1-cyclopentyl-3-[5-methyl-2-[3-[methyl-[3-(methylsulfonylmethyl)cyclobutyl]amino]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea is Cc1cc(NC(=O)NC2CCCC2)nc2nc(Nc3cccc(N(C)C4CC(CS(C)(=O)=O)C4)c3)ncc12.
What is the InChIKey of 1-cyclopentyl-3-[5-methyl-2-[3-[methyl-[3-(methylsulfonylmethyl)cyclobutyl]amino]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The InChIKey is UJMMFIOXIXXMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O3S/c1-17-11-24(32-27(35)30-19-7-4-5-8-19)31-25-23(17)15-28-26(33-25)29-20-9-6-10-21(14-20)34(2)22-12-18(13-22)16-38(3,36)37/h6,9-11,14-15,18-19,22H,4-5,7-8,12-13,16H2,1-3H3,(H3,28,29,30,31,32,33,35).
What are the key properties of 1-cyclopentyl-3-[5-methyl-2-[3-[methyl-[3-(methylsulfonylmethyl)cyclobutyl]amino]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea?
1-cyclopentyl-3-[5-methyl-2-[3-[methyl-[3-(methylsulfonylmethyl)cyclobutyl]amino]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 537.69 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[5-methyl-2-[3-[methyl-[3-(methylsulfonylmethyl)cyclobutyl]amino]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 171546436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).