6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C30H30ClN7OS — CID 89474054

About 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 89474054) has the molecular formula C30H30ClN7OS and a molecular weight of 572.14 g/mol. Its IUPAC name is 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 89474054
• Molecular Formula: C30H30ClN7OS
• Molecular Weight: 572.14 g/mol
• Exact Mass: 571.19
• IUPAC Name: 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)c(-c2ccc(-c3cnc(C)s3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
• InChI: InChI=1S/C30H30ClN7OS/c1-4-38-28-21(15-25(29(38)39)24-10-5-20(16-26(24)31)27-18-32-19(2)40-27)17-33-30(35-28)34-22-6-8-23(9-7-22)37-13-11-36(3)12-14-37/h5-10,15-18H,4,11-14H2,1-3H3,(H,33,34,35)
• InChIKey: LGNDQXIWUQQCBJ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.14
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
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 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 89474054) is 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3cnc(C)s3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.

What is the InChIKey of 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is LGNDQXIWUQQCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7OS/c1-4-38-28-21(15-25(29(38)39)24-10-5-20(16-26(24)31)27-18-32-19(2)40-27)17-33-30(35-28)34-22-6-8-23(9-7-22)37-13-11-36(3)12-14-37/h5-10,15-18H,4,11-14H2,1-3H3,(H,33,34,35).

What are the key properties of 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 572.14 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 89474054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).