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

C32H39N9O2 — CID 59784692

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

3-amino-N-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide (PubChem CID 59784692) has the molecular formula C32H39N9O2 and a molecular weight of 581.73 g/mol. Its IUPAC name is 3-amino-N-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide
• PubChem CID: 59784692
• Molecular Formula: C32H39N9O2
• Molecular Weight: 581.73 g/mol
• Exact Mass: 581.32
• IUPAC Name: 3-amino-N-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide
• SMILES: COc1ccc2c(c1)CCc1cnc(-n3cc(C(=O)Nc4ccc(CN5CCN(CCN(C)C)CC5)cc4)c(N)n3)nc1-2
• InChI: InChI=1S/C32H39N9O2/c1-38(2)12-13-39-14-16-40(17-15-39)20-22-4-8-25(9-5-22)35-31(42)28-21-41(37-30(28)33)32-34-19-24-7-6-23-18-26(43-3)10-11-27(23)29(24)36-32/h4-5,8-11,18-19,21H,6-7,12-17,20H2,1-3H3,(H2,33,37)(H,35,42)
• InChIKey: BBWWAVXEMZRXLY-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 117.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.73
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-amino-N-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide (CID 59784692) is 3-amino-N-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide.

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

The canonical SMILES for 3-amino-N-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide is COc1ccc2c(c1)CCc1cnc(-n3cc(C(=O)Nc4ccc(CN5CCN(CCN(C)C)CC5)cc4)c(N)n3)nc1-2.

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

The InChIKey is BBWWAVXEMZRXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N9O2/c1-38(2)12-13-39-14-16-40(17-15-39)20-22-4-8-25(9-5-22)35-31(42)28-21-41(37-30(28)33)32-34-19-24-7-6-23-18-26(43-3)10-11-27(23)29(24)36-32/h4-5,8-11,18-19,21H,6-7,12-17,20H2,1-3H3,(H2,33,37)(H,35,42).

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

3-amino-N-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide has a molecular weight of 581.73 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 59784692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).