6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-(cyclopropylmethyl)-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one

C33H33ClN6OS — CID 162043985

About 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-(cyclopropylmethyl)-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-(cyclopropylmethyl)-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 162043985) has the molecular formula C33H33ClN6OS and a molecular weight of 597.19 g/mol. Its IUPAC name is 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-(cyclopropylmethyl)-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-(cyclopropylmethyl)-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 162043985
• Molecular Formula: C33H33ClN6OS
• Molecular Weight: 597.19 g/mol
• Exact Mass: 596.21
• IUPAC Name: 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-(cyclopropylmethyl)-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCCC(Cc2ccc(Nc3ncc4cc(-c5ccc(-c6cscn6)cc5Cl)c(=O)n(CC5CC5)c4n3)cc2)C1
• InChI: InChI=1S/C33H33ClN6OS/c1-39-12-2-3-23(17-39)13-21-6-9-26(10-7-21)37-33-35-16-25-14-28(32(41)40(31(25)38-33)18-22-4-5-22)27-11-8-24(15-29(27)34)30-19-42-20-36-30/h6-11,14-16,19-20,22-23H,2-5,12-13,17-18H2,1H3,(H,35,37,38)
• InChIKey: HUGULXIUIUPQPG-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.19
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-(cyclopropylmethyl)-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-(cyclopropylmethyl)-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one (CID 162043985) is 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-(cyclopropylmethyl)-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-(cyclopropylmethyl)-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-(cyclopropylmethyl)-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one is CN1CCCC(Cc2ccc(Nc3ncc4cc(-c5ccc(-c6cscn6)cc5Cl)c(=O)n(CC5CC5)c4n3)cc2)C1.

What is the InChIKey of 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-(cyclopropylmethyl)-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is HUGULXIUIUPQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN6OS/c1-39-12-2-3-23(17-39)13-21-6-9-26(10-7-21)37-33-35-16-25-14-28(32(41)40(31(25)38-33)18-22-4-5-22)27-11-8-24(15-29(27)34)30-19-42-20-36-30/h6-11,14-16,19-20,22-23H,2-5,12-13,17-18H2,1H3,(H,35,37,38).

What are the key properties of 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-(cyclopropylmethyl)-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one?

6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-(cyclopropylmethyl)-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 597.19 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-(cyclopropylmethyl)-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 162043985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).