6-[4-chloro-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-cyclopentyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one

C32H33ClN8OS — CID 71249826

IUPAC6-[4-chloro-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-cyclopentyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCCC(Nc2ccc(Nc3ncc4cc(-c5cnc(-c6cncs6)cc5Cl)c(=O)n(C5CCCC5)c4n3)cc2)C1
InChIInChI=1S/C32H33ClN8OS/c1-40-12-4-5-23(18-40)37-21-8-10-22(11-9-21)38-32-36-15-20-13-25(31(42)41(30(20)39-32)24-6-2-3-7-24)26-16-35-28(14-27(26)33)29-17-34-19-43-29/h8-11,13-17,19,23-24,37H,2-7,12,18H2,1H3,(H,36,38,39)
InChIKeyBLNUWPFOJIZEEL-UHFFFAOYSA-N
MW613.19 g/mol
LogP7.00
Rot. Bonds7

About 6-[4-chloro-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-cyclopentyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one

6-[4-chloro-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-cyclopentyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249826) has the molecular formula C32H33ClN8OS and a molecular weight of 613.19 g/mol. Its IUPAC name is 6-[4-chloro-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-cyclopentyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[4-chloro-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-cyclopentyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID71249826
Molecular FormulaC32H33ClN8OS
Molecular Weight613.19 g/mol
Exact Mass612.22
IUPAC Name6-[4-chloro-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-cyclopentyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCCC(Nc2ccc(Nc3ncc4cc(-c5cnc(-c6cncs6)cc5Cl)c(=O)n(C5CCCC5)c4n3)cc2)C1
InChIInChI=1S/C32H33ClN8OS/c1-40-12-4-5-23(18-40)37-21-8-10-22(11-9-21)38-32-36-15-20-13-25(31(42)41(30(20)39-32)24-6-2-3-7-24)26-16-35-28(14-27(26)33)29-17-34-19-43-29/h8-11,13-17,19,23-24,37H,2-7,12,18H2,1H3,(H,36,38,39)
InChIKeyBLNUWPFOJIZEEL-UHFFFAOYSA-N
XLogP7.00
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.19
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[4-chloro-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-cyclopentyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-cyclopentyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[4-chloro-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-cyclopentyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one (CID 71249826) is 6-[4-chloro-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-cyclopentyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[4-chloro-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-cyclopentyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[4-chloro-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-cyclopentyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one is CN1CCCC(Nc2ccc(Nc3ncc4cc(-c5cnc(-c6cncs6)cc5Cl)c(=O)n(C5CCCC5)c4n3)cc2)C1.
What is the InChIKey of 6-[4-chloro-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-cyclopentyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is BLNUWPFOJIZEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN8OS/c1-40-12-4-5-23(18-40)37-21-8-10-22(11-9-21)38-32-36-15-20-13-25(31(42)41(30(20)39-32)24-6-2-3-7-24)26-16-35-28(14-27(26)33)29-17-34-19-43-29/h8-11,13-17,19,23-24,37H,2-7,12,18H2,1H3,(H,36,38,39).
What are the key properties of 6-[4-chloro-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-cyclopentyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?
6-[4-chloro-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-cyclopentyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 613.19 g/mol, XLogP of 7.00, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-cyclopentyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).