8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride

C26H31Cl2N7OS — CID 68605600

About 8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride

8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride (PubChem CID 68605600) has the molecular formula C26H31Cl2N7OS and a molecular weight of 560.56 g/mol. Its IUPAC name is 8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride.

Molecular Properties

• Compound Name: 8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride
• PubChem CID: 68605600
• Molecular Formula: C26H31Cl2N7OS
• Molecular Weight: 560.56 g/mol
• Exact Mass: 559.17
• IUPAC Name: 8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride
• SMILES: Cc1nc(Nc2ccc(N3CCNCC3)cc2)nc2c1cc(-c1nccs1)c(=O)n2C1CCCC1.Cl.Cl
• InChI: InChI=1S/C26H29N7OS.2ClH/c1-17-21-16-22(24-28-12-15-35-24)25(34)33(20-4-2-3-5-20)23(21)31-26(29-17)30-18-6-8-19(9-7-18)32-13-10-27-11-14-32;;/h6-9,12,15-16,20,27H,2-5,10-11,13-14H2,1H3,(H,29,30,31);2*1H
• InChIKey: GLZUUXUZOUOBFD-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride?

The IUPAC name of 8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride (CID 68605600) is 8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride.

What is the SMILES notation for 8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride?

The canonical SMILES for 8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride is Cc1nc(Nc2ccc(N3CCNCC3)cc2)nc2c1cc(-c1nccs1)c(=O)n2C1CCCC1.Cl.Cl.

What is the InChIKey of 8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride?

The InChIKey is GLZUUXUZOUOBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7OS.2ClH/c1-17-21-16-22(24-28-12-15-35-24)25(34)33(20-4-2-3-5-20)23(21)31-26(29-17)30-18-6-8-19(9-7-18)32-13-10-27-11-14-32;;/h6-9,12,15-16,20,27H,2-5,10-11,13-14H2,1H3,(H,29,30,31);2*1H.

What are the key properties of 8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride?

8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride has a molecular weight of 560.56 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride is sourced from PubChem (CID 68605600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).