N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide;N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]thiophene-2-carboxamide

C62H65FN10O3S — CID 158464543

About N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide;N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]thiophene-2-carboxamide

N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide;N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]thiophene-2-carboxamide (PubChem CID 158464543) has the molecular formula C62H65FN10O3S and a molecular weight of 1049.33 g/mol. Its IUPAC name is N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide;N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide;N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]thiophene-2-carboxamide
• PubChem CID: 158464543
• Molecular Formula: C62H65FN10O3S
• Molecular Weight: 1049.33 g/mol
• Exact Mass: 1048.49
• IUPAC Name: N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide;N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]thiophene-2-carboxamide
• SMILES: COc1ccc(C(=O)Nc2ccc(C3Cc4cnc(NCCCCN(C)C)nc4-c4ccccc43)cc2)cc1F.O=C(Nc1ccc(C2Cc3cnc(NCCCN4CCCC4)nc3-c3ccccc32)cc1)c1cccs1
• InChI: InChI=1S/C32H34FN5O2.C30H31N5OS/c1-38(2)17-7-6-16-34-32-35-20-23-18-27(25-8-4-5-9-26(25)30(23)37-32)21-10-13-24(14-11-21)36-31(39)22-12-15-29(40-3)28(33)19-22;36-29(27-9-5-18-37-27)33-23-12-10-21(11-13-23)26-19-22-20-32-30(31-14-6-17-35-15-3-4-16-35)34-28(22)25-8-2-1-7-24(25)26/h4-5,8-15,19-20,27H,6-7,16-18H2,1-3H3,(H,36,39)(H,34,35,37);1-2,5,7-13,18,20,26H,3-4,6,14-17,19H2,(H,33,36)(H,31,32,34)
• InChIKey: HFOZPXYXMZVABN-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 149.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.33
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide;N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide;N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]thiophene-2-carboxamide (CID 158464543) is N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide;N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide;N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide;N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]thiophene-2-carboxamide is COc1ccc(C(=O)Nc2ccc(C3Cc4cnc(NCCCCN(C)C)nc4-c4ccccc43)cc2)cc1F.O=C(Nc1ccc(C2Cc3cnc(NCCCN4CCCC4)nc3-c3ccccc32)cc1)c1cccs1.

What is the InChIKey of N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide;N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]thiophene-2-carboxamide?

The InChIKey is HFOZPXYXMZVABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O2.C30H31N5OS/c1-38(2)17-7-6-16-34-32-35-20-23-18-27(25-8-4-5-9-26(25)30(23)37-32)21-10-13-24(14-11-21)36-31(39)22-12-15-29(40-3)28(33)19-22;36-29(27-9-5-18-37-27)33-23-12-10-21(11-13-23)26-19-22-20-32-30(31-14-6-17-35-15-3-4-16-35)34-28(22)25-8-2-1-7-24(25)26/h4-5,8-15,19-20,27H,6-7,16-18H2,1-3H3,(H,36,39)(H,34,35,37);1-2,5,7-13,18,20,26H,3-4,6,14-17,19H2,(H,33,36)(H,31,32,34).

What are the key properties of N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide;N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]thiophene-2-carboxamide?

N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide;N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 1049.33 g/mol, XLogP of 12.03, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide;N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 158464543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).