8-(2-cyclopentyl-2-oxoethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)pyrido[2,3-d]pyrimidin-7-one

C35H37N9O2 — CID 71249896

IUPAC8-(2-cyclopentyl-2-oxoethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cnc(-c2cccnc2)nc1-c1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(CC(=O)C2CCCC2)c1=O
InChIInChI=1S/C35H37N9O2/c1-23-19-37-32(25-8-5-13-36-20-25)40-31(23)29-18-26-21-38-35(39-27-9-11-28(12-10-27)43-16-14-42(2)15-17-43)41-33(26)44(34(29)46)22-30(45)24-6-3-4-7-24/h5,8-13,18-21,24H,3-4,6-7,14-17,22H2,1-2H3,(H,38,39,41)
InChIKeyIAFJOKRRNSTVSS-UHFFFAOYSA-N
MW615.74 g/mol
LogP4.87
Rot. Bonds8

About 8-(2-cyclopentyl-2-oxoethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)pyrido[2,3-d]pyrimidin-7-one

8-(2-cyclopentyl-2-oxoethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249896) has the molecular formula C35H37N9O2 and a molecular weight of 615.74 g/mol. Its IUPAC name is 8-(2-cyclopentyl-2-oxoethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(2-cyclopentyl-2-oxoethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID71249896
Molecular FormulaC35H37N9O2
Molecular Weight615.74 g/mol
Exact Mass615.31
IUPAC Name8-(2-cyclopentyl-2-oxoethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cnc(-c2cccnc2)nc1-c1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(CC(=O)C2CCCC2)c1=O
InChIInChI=1S/C35H37N9O2/c1-23-19-37-32(25-8-5-13-36-20-25)40-31(23)29-18-26-21-38-35(39-27-9-11-28(12-10-27)43-16-14-42(2)15-17-43)41-33(26)44(34(29)46)22-30(45)24-6-3-4-7-24/h5,8-13,18-21,24H,3-4,6-7,14-17,22H2,1-2H3,(H,38,39,41)
InChIKeyIAFJOKRRNSTVSS-UHFFFAOYSA-N
XLogP4.87
TPSA122.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 8-(2-cyclopentyl-2-oxoethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

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Spiro[cyclohexane-1,9'(6'H)-pyrazino[1',2':1,5]pyrrolo[2,3-d]pyrimidin]-6'-one, 7',8'-dihydro-2'-[[5-(1-piperazinyl)-2-pyridinyl]amino]-
CID 89798202
[3-[2-Methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
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[3-[2-Methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 86342001
[3-[2-Methyl-6-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 86342002
[3-[6-[(4-Ethyl-2-pyridinyl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 117685471
6-Acetyl-2-[[5-[4-[2-(2-aminoethylamino)acetyl]piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 134156416
4-[[5-(3,3,4-Trimethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86279754
4-[[5-[4-(3-Methylpyrrolidin-1-yl)piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86279758

Frequently Asked Questions

What is the IUPAC name of 8-(2-cyclopentyl-2-oxoethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-(2-cyclopentyl-2-oxoethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)pyrido[2,3-d]pyrimidin-7-one (CID 71249896) is 8-(2-cyclopentyl-2-oxoethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(2-cyclopentyl-2-oxoethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(2-cyclopentyl-2-oxoethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)pyrido[2,3-d]pyrimidin-7-one is Cc1cnc(-c2cccnc2)nc1-c1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(CC(=O)C2CCCC2)c1=O.
What is the InChIKey of 8-(2-cyclopentyl-2-oxoethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is IAFJOKRRNSTVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N9O2/c1-23-19-37-32(25-8-5-13-36-20-25)40-31(23)29-18-26-21-38-35(39-27-9-11-28(12-10-27)43-16-14-42(2)15-17-43)41-33(26)44(34(29)46)22-30(45)24-6-3-4-7-24/h5,8-13,18-21,24H,3-4,6-7,14-17,22H2,1-2H3,(H,38,39,41).
What are the key properties of 8-(2-cyclopentyl-2-oxoethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?
8-(2-cyclopentyl-2-oxoethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 615.74 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-cyclopentyl-2-oxoethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).