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

C33H35N7OS — CID 90210759

IUPAC8-cyclopentyl-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(4-methyl-2-thiophen-3-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(-c2ccsc2)ncc1-c1cc2cnc(Nc3ccc(C4CCCN(C)C4)cc3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C33H35N7OS/c1-21-29(18-34-30(36-21)24-13-15-42-20-24)28-16-25-17-35-33(38-31(25)40(32(28)41)27-7-3-4-8-27)37-26-11-9-22(10-12-26)23-6-5-14-39(2)19-23/h9-13,15-18,20,23,27H,3-8,14,19H2,1-2H3,(H,35,37,38)
InChIKeyRJBLFZKDWUBXBK-UHFFFAOYSA-N
MW577.76 g/mol
LogP6.95
Rot. Bonds6

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

8-cyclopentyl-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(4-methyl-2-thiophen-3-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90210759) has the molecular formula C33H35N7OS and a molecular weight of 577.76 g/mol. Its IUPAC name is 8-cyclopentyl-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(4-methyl-2-thiophen-3-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(4-methyl-2-thiophen-3-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID90210759
Molecular FormulaC33H35N7OS
Molecular Weight577.76 g/mol
Exact Mass577.26
IUPAC Name8-cyclopentyl-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(4-methyl-2-thiophen-3-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(-c2ccsc2)ncc1-c1cc2cnc(Nc3ccc(C4CCCN(C)C4)cc3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C33H35N7OS/c1-21-29(18-34-30(36-21)24-13-15-42-20-24)28-16-25-17-35-33(38-31(25)40(32(28)41)27-7-3-4-8-27)37-26-11-9-22(10-12-26)23-6-5-14-39(2)19-23/h9-13,15-18,20,23,27H,3-8,14,19H2,1-2H3,(H,35,37,38)
InChIKeyRJBLFZKDWUBXBK-UHFFFAOYSA-N
XLogP6.95
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.76
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(4-methyl-2-thiophen-3-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-cyclopentyl-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(4-methyl-2-thiophen-3-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one (CID 90210759) is 8-cyclopentyl-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(4-methyl-2-thiophen-3-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclopentyl-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(4-methyl-2-thiophen-3-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclopentyl-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(4-methyl-2-thiophen-3-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one is Cc1nc(-c2ccsc2)ncc1-c1cc2cnc(Nc3ccc(C4CCCN(C)C4)cc3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 8-cyclopentyl-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(4-methyl-2-thiophen-3-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is RJBLFZKDWUBXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7OS/c1-21-29(18-34-30(36-21)24-13-15-42-20-24)28-16-25-17-35-33(38-31(25)40(32(28)41)27-7-3-4-8-27)37-26-11-9-22(10-12-26)23-6-5-14-39(2)19-23/h9-13,15-18,20,23,27H,3-8,14,19H2,1-2H3,(H,35,37,38).
What are the key properties of 8-cyclopentyl-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(4-methyl-2-thiophen-3-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one?
8-cyclopentyl-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(4-methyl-2-thiophen-3-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 577.76 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(4-methyl-2-thiophen-3-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90210759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).