6-(4-methyl-6-thiophen-3-yl-3-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one

C31H27N7OS2 — CID 71249872

About 6-(4-methyl-6-thiophen-3-yl-3-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one

6-(4-methyl-6-thiophen-3-yl-3-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249872) has the molecular formula C31H27N7OS2 and a molecular weight of 577.74 g/mol. Its IUPAC name is 6-(4-methyl-6-thiophen-3-yl-3-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(4-methyl-6-thiophen-3-yl-3-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 71249872
• Molecular Formula: C31H27N7OS2
• Molecular Weight: 577.74 g/mol
• Exact Mass: 577.17
• IUPAC Name: 6-(4-methyl-6-thiophen-3-yl-3-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1cc(-c2ccsc2)ncc1-c1cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n(-c2nccs2)c1=O
• InChI: InChI=1S/C31H27N7OS2/c1-19-14-27(22-8-12-40-18-22)34-17-26(19)25-15-23-16-35-30(37-28(23)38(29(25)39)31-33-11-13-41-31)36-24-4-2-20(3-5-24)21-6-9-32-10-7-21/h2-5,8,11-18,21,32H,6-7,9-10H2,1H3,(H,35,36,37)
• InChIKey: UJTGFPHDEZBVAK-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.74
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-(4-methyl-6-thiophen-3-yl-3-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (CID 71249872) is 6-(4-methyl-6-thiophen-3-yl-3-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-(4-methyl-6-thiophen-3-yl-3-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is Cc1cc(-c2ccsc2)ncc1-c1cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n(-c2nccs2)c1=O.

What is the InChIKey of 6-(4-methyl-6-thiophen-3-yl-3-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is UJTGFPHDEZBVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7OS2/c1-19-14-27(22-8-12-40-18-22)34-17-26(19)25-15-23-16-35-30(37-28(23)38(29(25)39)31-33-11-13-41-31)36-24-4-2-20(3-5-24)21-6-9-32-10-7-21/h2-5,8,11-18,21,32H,6-7,9-10H2,1H3,(H,35,36,37).

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

6-(4-methyl-6-thiophen-3-yl-3-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 577.74 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-methyl-6-thiophen-3-yl-3-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).