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

C30H30ClN7O — CID 70934044

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

6-[2-chloro-4-(3H-pyrrol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934044) has the molecular formula C30H30ClN7O and a molecular weight of 540.07 g/mol. Its IUPAC name is 6-[2-chloro-4-(3H-pyrrol-4-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-(3H-pyrrol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 70934044
• Molecular Formula: C30H30ClN7O
• Molecular Weight: 540.07 g/mol
• Exact Mass: 539.22
• IUPAC Name: 6-[2-chloro-4-(3H-pyrrol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)c(-c2ccc(C3=CN=CC3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
• InChI: InChI=1S/C30H30ClN7O/c1-3-38-28-22(16-26(29(38)39)25-9-4-20(17-27(25)31)21-10-11-32-18-21)19-33-30(35-28)34-23-5-7-24(8-6-23)37-14-12-36(2)13-15-37/h4-9,11,16-19H,3,10,12-15H2,1-2H3,(H,33,34,35)
• InChIKey: OOJAVELQCXPSKC-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 78.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.07
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3H-pyrrol-4-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-(3H-pyrrol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 70934044) is 6-[2-chloro-4-(3H-pyrrol-4-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-(3H-pyrrol-4-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-(3H-pyrrol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(C3=CN=CC3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.

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

The InChIKey is OOJAVELQCXPSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O/c1-3-38-28-22(16-26(29(38)39)25-9-4-20(17-27(25)31)21-10-11-32-18-21)19-33-30(35-28)34-23-5-7-24(8-6-23)37-14-12-36(2)13-15-37/h4-9,11,16-19H,3,10,12-15H2,1-2H3,(H,33,34,35).

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

6-[2-chloro-4-(3H-pyrrol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 540.07 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-(3H-pyrrol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).