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

C33H33N9O2 — CID 59784747

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

3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]pyrazole-4-carboxamide (PubChem CID 59784747) has the molecular formula C33H33N9O2 and a molecular weight of 587.69 g/mol. Its IUPAC name is 3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]pyrazole-4-carboxamide
• PubChem CID: 59784747
• Molecular Formula: C33H33N9O2
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.28
• IUPAC Name: 3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]pyrazole-4-carboxamide
• SMILES: COc1ccc2c(c1)CCc1cnc(-n3cc(C(=O)Nc4ccc(N5CCN(Cc6ccncc6)CC5)cc4)c(N)n3)nc1-2
• InChI: InChI=1S/C33H33N9O2/c1-44-27-8-9-28-23(18-27)2-3-24-19-36-33(38-30(24)28)42-21-29(31(34)39-42)32(43)37-25-4-6-26(7-5-25)41-16-14-40(15-17-41)20-22-10-12-35-13-11-22/h4-13,18-19,21H,2-3,14-17,20H2,1H3,(H2,34,39)(H,37,43)
• InChIKey: VILMZJLUAXIYPE-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 127.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	3.99
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-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]pyrazole-4-carboxamide?

The IUPAC name of 3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]pyrazole-4-carboxamide (CID 59784747) is 3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]pyrazole-4-carboxamide.

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

The canonical SMILES for 3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]pyrazole-4-carboxamide is COc1ccc2c(c1)CCc1cnc(-n3cc(C(=O)Nc4ccc(N5CCN(Cc6ccncc6)CC5)cc4)c(N)n3)nc1-2.

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

The InChIKey is VILMZJLUAXIYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N9O2/c1-44-27-8-9-28-23(18-27)2-3-24-19-36-33(38-30(24)28)42-21-29(31(34)39-42)32(43)37-25-4-6-26(7-5-25)41-16-14-40(15-17-41)20-22-10-12-35-13-11-22/h4-13,18-19,21H,2-3,14-17,20H2,1H3,(H2,34,39)(H,37,43).

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

3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]pyrazole-4-carboxamide has a molecular weight of 587.69 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 59784747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).