3-amino-N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide

C32H30FN9O2 — CID 59785330

About 3-amino-N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide

3-amino-N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide (PubChem CID 59785330) has the molecular formula C32H30FN9O2 and a molecular weight of 591.65 g/mol. Its IUPAC name is 3-amino-N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide
• PubChem CID: 59785330
• Molecular Formula: C32H30FN9O2
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.25
• IUPAC Name: 3-amino-N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide
• SMILES: COc1ccc2c(c1)CCc1cnc(-n3cc(C(=O)Nc4ccc(N5CCN(c6ccccn6)CC5)c(F)c4)c(N)n3)nc1-2
• InChI: InChI=1S/C32H30FN9O2/c1-44-23-8-9-24-20(16-23)5-6-21-18-36-32(38-29(21)24)42-19-25(30(34)39-42)31(43)37-22-7-10-27(26(33)17-22)40-12-14-41(15-13-40)28-4-2-3-11-35-28/h2-4,7-11,16-19H,5-6,12-15H2,1H3,(H2,34,39)(H,37,43)
• InChIKey: RMLJAYXORVXMOV-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 127.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide?

The IUPAC name of 3-amino-N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide (CID 59785330) is 3-amino-N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide.

What is the SMILES notation for 3-amino-N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide?

The canonical SMILES for 3-amino-N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide is COc1ccc2c(c1)CCc1cnc(-n3cc(C(=O)Nc4ccc(N5CCN(c6ccccn6)CC5)c(F)c4)c(N)n3)nc1-2.

What is the InChIKey of 3-amino-N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide?

The InChIKey is RMLJAYXORVXMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN9O2/c1-44-23-8-9-24-20(16-23)5-6-21-18-36-32(38-29(21)24)42-19-25(30(34)39-42)31(43)37-22-7-10-27(26(33)17-22)40-12-14-41(15-13-40)28-4-2-3-11-35-28/h2-4,7-11,16-19H,5-6,12-15H2,1H3,(H2,34,39)(H,37,43).

What are the key properties of 3-amino-N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide?

3-amino-N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide has a molecular weight of 591.65 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 59785330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).