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

C29H30N8O — CID 70934521

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

8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1H-pyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934521) has the molecular formula C29H30N8O and a molecular weight of 506.61 g/mol. Its IUPAC name is 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1H-pyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1H-pyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 70934521
• Molecular Formula: C29H30N8O
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.25
• IUPAC Name: 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1H-pyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)c(-c2ccc(-c3cn[nH]c3)cc2)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
• InChI: InChI=1S/C29H30N8O/c1-3-37-27-22(16-26(28(37)38)21-6-4-20(5-7-21)23-18-31-32-19-23)17-30-29(34-27)33-24-8-10-25(11-9-24)36-14-12-35(2)13-15-36/h4-11,16-19H,3,12-15H2,1-2H3,(H,31,32)(H,30,33,34)
• InChIKey: GBNZBWDZGPQPOD-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 94.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
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 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1H-pyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1H-pyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 70934521) is 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1H-pyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1H-pyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3cn[nH]c3)cc2)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.

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

The InChIKey is GBNZBWDZGPQPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O/c1-3-37-27-22(16-26(28(37)38)21-6-4-20(5-7-21)23-18-31-32-19-23)17-30-29(34-27)33-24-8-10-25(11-9-24)36-14-12-35(2)13-15-36/h4-11,16-19H,3,12-15H2,1-2H3,(H,31,32)(H,30,33,34).

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

8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1H-pyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 506.61 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1H-pyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).