8-butyl-N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-8-ethyl-2,6-dimethyl-7-methylidenepyrrolo[2,3-g]quinazolin-4-amine

C31H39F3N4 — CID 156548377

About 8-butyl-N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-8-ethyl-2,6-dimethyl-7-methylidenepyrrolo[2,3-g]quinazolin-4-amine

8-butyl-N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-8-ethyl-2,6-dimethyl-7-methylidenepyrrolo[2,3-g]quinazolin-4-amine (PubChem CID 156548377) has the molecular formula C31H39F3N4 and a molecular weight of 524.68 g/mol. Its IUPAC name is 8-butyl-N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-8-ethyl-2,6-dimethyl-7-methylidenepyrrolo[2,3-g]quinazolin-4-amine.

Molecular Properties

• Compound Name: 8-butyl-N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-8-ethyl-2,6-dimethyl-7-methylidenepyrrolo[2,3-g]quinazolin-4-amine
• PubChem CID: 156548377
• Molecular Formula: C31H39F3N4
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.31
• IUPAC Name: 8-butyl-N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-8-ethyl-2,6-dimethyl-7-methylidenepyrrolo[2,3-g]quinazolin-4-amine
• SMILES: C=C1N(C)c2cc3c(N[C@H](C)c4cccc(C(F)(F)C(C)C)c4F)nc(C)nc3cc2C1(CC)CCCC
• InChI: InChI=1S/C31H39F3N4/c1-9-11-15-30(10-2)20(6)38(8)27-16-23-26(17-25(27)30)36-21(7)37-29(23)35-19(5)22-13-12-14-24(28(22)32)31(33,34)18(3)4/h12-14,16-19H,6,9-11,15H2,1-5,7-8H3,(H,35,36,37)/t19-,30?/m1/s1
• InChIKey: AVRCCPDGWKFQLL-HZRSZRRBSA-N
• XLogP: 8.80
• TPSA: 41.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-butyl-N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-8-ethyl-2,6-dimethyl-7-methylidenepyrrolo[2,3-g]quinazolin-4-amine?

The IUPAC name of 8-butyl-N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-8-ethyl-2,6-dimethyl-7-methylidenepyrrolo[2,3-g]quinazolin-4-amine (CID 156548377) is 8-butyl-N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-8-ethyl-2,6-dimethyl-7-methylidenepyrrolo[2,3-g]quinazolin-4-amine.

What is the SMILES notation for 8-butyl-N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-8-ethyl-2,6-dimethyl-7-methylidenepyrrolo[2,3-g]quinazolin-4-amine?

The canonical SMILES for 8-butyl-N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-8-ethyl-2,6-dimethyl-7-methylidenepyrrolo[2,3-g]quinazolin-4-amine is C=C1N(C)c2cc3c(N[C@H](C)c4cccc(C(F)(F)C(C)C)c4F)nc(C)nc3cc2C1(CC)CCCC.

What is the InChIKey of 8-butyl-N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-8-ethyl-2,6-dimethyl-7-methylidenepyrrolo[2,3-g]quinazolin-4-amine?

The InChIKey is AVRCCPDGWKFQLL-HZRSZRRBSA-N. The full InChI is InChI=1S/C31H39F3N4/c1-9-11-15-30(10-2)20(6)38(8)27-16-23-26(17-25(27)30)36-21(7)37-29(23)35-19(5)22-13-12-14-24(28(22)32)31(33,34)18(3)4/h12-14,16-19H,6,9-11,15H2,1-5,7-8H3,(H,35,36,37)/t19-,30?/m1/s1.

What are the key properties of 8-butyl-N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-8-ethyl-2,6-dimethyl-7-methylidenepyrrolo[2,3-g]quinazolin-4-amine?

8-butyl-N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-8-ethyl-2,6-dimethyl-7-methylidenepyrrolo[2,3-g]quinazolin-4-amine has a molecular weight of 524.68 g/mol, XLogP of 8.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-butyl-N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-8-ethyl-2,6-dimethyl-7-methylidenepyrrolo[2,3-g]quinazolin-4-amine is sourced from PubChem (CID 156548377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).