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

C32H34ClN7O — CID 123605882

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

6-[2-chloro-4-(1H-pyrrol-3-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 123605882) has the molecular formula C32H34ClN7O and a molecular weight of 568.13 g/mol. Its IUPAC name is 6-[2-chloro-4-(1H-pyrrol-3-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-chloro-4-(1H-pyrrol-3-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 123605882
• Molecular Formula: C32H34ClN7O
• Molecular Weight: 568.13 g/mol
• Exact Mass: 567.25
• IUPAC Name: 6-[2-chloro-4-(1H-pyrrol-3-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)c(-c2ccc(-c3cc[nH]c3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)nc21
• InChI: InChI=1S/C32H34ClN7O/c1-4-40-30-24(17-28(31(40)41)27-10-5-22(18-29(27)33)23-11-12-34-19-23)20-35-32(37-30)36-25-6-8-26(9-7-25)39-15-13-38(14-16-39)21(2)3/h5-12,17-21,34H,4,13-16H2,1-3H3,(H,35,36,37)
• InChIKey: WZIDUGFEGVNQDI-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 82.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.13
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(1H-pyrrol-3-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-chloro-4-(1H-pyrrol-3-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 123605882) is 6-[2-chloro-4-(1H-pyrrol-3-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-chloro-4-(1H-pyrrol-3-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-chloro-4-(1H-pyrrol-3-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3cc[nH]c3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)nc21.

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

The InChIKey is WZIDUGFEGVNQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN7O/c1-4-40-30-24(17-28(31(40)41)27-10-5-22(18-29(27)33)23-11-12-34-19-23)20-35-32(37-30)36-25-6-8-26(9-7-25)39-15-13-38(14-16-39)21(2)3/h5-12,17-21,34H,4,13-16H2,1-3H3,(H,35,36,37).

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

6-[2-chloro-4-(1H-pyrrol-3-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 568.13 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-(1H-pyrrol-3-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 123605882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).