N-butyl-4-[(5S)-2-(4-fluorophenyl)-5-[(5-methoxyindol-1-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine

C30H31FN6O — CID 59640948

About N-butyl-4-[(5S)-2-(4-fluorophenyl)-5-[(5-methoxyindol-1-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine

N-butyl-4-[(5S)-2-(4-fluorophenyl)-5-[(5-methoxyindol-1-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (PubChem CID 59640948) has the molecular formula C30H31FN6O and a molecular weight of 510.62 g/mol. Its IUPAC name is N-butyl-4-[(5S)-2-(4-fluorophenyl)-5-[(5-methoxyindol-1-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-butyl-4-[(5S)-2-(4-fluorophenyl)-5-[(5-methoxyindol-1-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
• PubChem CID: 59640948
• Molecular Formula: C30H31FN6O
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.25
• IUPAC Name: N-butyl-4-[(5S)-2-(4-fluorophenyl)-5-[(5-methoxyindol-1-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
• SMILES: CCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](Cn2ccc4cc(OC)ccc42)CC3)n1
• InChI: InChI=1S/C30H31FN6O/c1-3-4-15-32-30-33-16-13-25(34-30)29-28(20-5-7-22(31)8-6-20)35-27-12-9-23(37(27)29)19-36-17-14-21-18-24(38-2)10-11-26(21)36/h5-8,10-11,13-14,16-18,23H,3-4,9,12,15,19H2,1-2H3,(H,32,33,34)/t23-/m0/s1
• InChIKey: FLIWWYJVNHFESG-QHCPKHFHSA-N
• XLogP: 6.51
• TPSA: 69.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(5S)-2-(4-fluorophenyl)-5-[(5-methoxyindol-1-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?

The IUPAC name of N-butyl-4-[(5S)-2-(4-fluorophenyl)-5-[(5-methoxyindol-1-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (CID 59640948) is N-butyl-4-[(5S)-2-(4-fluorophenyl)-5-[(5-methoxyindol-1-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine.

What is the SMILES notation for N-butyl-4-[(5S)-2-(4-fluorophenyl)-5-[(5-methoxyindol-1-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?

The canonical SMILES for N-butyl-4-[(5S)-2-(4-fluorophenyl)-5-[(5-methoxyindol-1-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine is CCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](Cn2ccc4cc(OC)ccc42)CC3)n1.

What is the InChIKey of N-butyl-4-[(5S)-2-(4-fluorophenyl)-5-[(5-methoxyindol-1-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?

The InChIKey is FLIWWYJVNHFESG-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H31FN6O/c1-3-4-15-32-30-33-16-13-25(34-30)29-28(20-5-7-22(31)8-6-20)35-27-12-9-23(37(27)29)19-36-17-14-21-18-24(38-2)10-11-26(21)36/h5-8,10-11,13-14,16-18,23H,3-4,9,12,15,19H2,1-2H3,(H,32,33,34)/t23-/m0/s1.

What are the key properties of N-butyl-4-[(5S)-2-(4-fluorophenyl)-5-[(5-methoxyindol-1-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?

N-butyl-4-[(5S)-2-(4-fluorophenyl)-5-[(5-methoxyindol-1-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine has a molecular weight of 510.62 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-[(5S)-2-(4-fluorophenyl)-5-[(5-methoxyindol-1-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 59640948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).