3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[4-[3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]pyrazole-4-carboxamide

C31H34N8O2 — CID 72561195

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

3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[4-[3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]pyrazole-4-carboxamide (PubChem CID 72561195) has the molecular formula C31H34N8O2 and a molecular weight of 550.67 g/mol. Its IUPAC name is 3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[4-[3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[4-[3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]pyrazole-4-carboxamide
• PubChem CID: 72561195
• Molecular Formula: C31H34N8O2
• Molecular Weight: 550.67 g/mol
• Exact Mass: 550.28
• IUPAC Name: 3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[4-[3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]pyrazole-4-carboxamide
• SMILES: COc1ccc2c(c1)CCc1cnc(-n3cc(C(=O)Nc4ccc(C=CCN5CCN(C)CC5)cc4)c(N)n3)nc1-2
• InChI: InChI=1S/C31H34N8O2/c1-37-14-16-38(17-15-37)13-3-4-21-5-9-24(10-6-21)34-30(40)27-20-39(36-29(27)32)31-33-19-23-8-7-22-18-25(41-2)11-12-26(22)28(23)35-31/h3-6,9-12,18-20H,7-8,13-17H2,1-2H3,(H2,32,36)(H,34,40)
• InChIKey: GWXJXNSAZYSVKE-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.67
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[4-[3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]pyrazole-4-carboxamide (CID 72561195) is 3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[4-[3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]pyrazole-4-carboxamide.

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

The canonical SMILES for 3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[4-[3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]pyrazole-4-carboxamide is COc1ccc2c(c1)CCc1cnc(-n3cc(C(=O)Nc4ccc(C=CCN5CCN(C)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-[3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]pyrazole-4-carboxamide?

The InChIKey is GWXJXNSAZYSVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O2/c1-37-14-16-38(17-15-37)13-3-4-21-5-9-24(10-6-21)34-30(40)27-20-39(36-29(27)32)31-33-19-23-8-7-22-18-25(41-2)11-12-26(22)28(23)35-31/h3-6,9-12,18-20H,7-8,13-17H2,1-2H3,(H2,32,36)(H,34,40).

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

3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[4-[3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 550.67 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-[3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 72561195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).