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

C29H28ClFN6 — CID 59641151

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

N-butyl-4-[(5S)-5-[(5-chloroindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (PubChem CID 59641151) has the molecular formula C29H28ClFN6 and a molecular weight of 515.04 g/mol. Its IUPAC name is N-butyl-4-[(5S)-5-[(5-chloroindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-butyl-4-[(5S)-5-[(5-chloroindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
• PubChem CID: 59641151
• Molecular Formula: C29H28ClFN6
• Molecular Weight: 515.04 g/mol
• Exact Mass: 514.20
• IUPAC Name: N-butyl-4-[(5S)-5-[(5-chloroindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
• SMILES: CCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](Cn2ccc4cc(Cl)ccc42)CC3)n1
• InChI: InChI=1S/C29H28ClFN6/c1-2-3-14-32-29-33-15-12-24(34-29)28-27(19-4-7-22(31)8-5-19)35-26-11-9-23(37(26)28)18-36-16-13-20-17-21(30)6-10-25(20)36/h4-8,10,12-13,15-17,23H,2-3,9,11,14,18H2,1H3,(H,32,33,34)/t23-/m0/s1
• InChIKey: WTQXCYDMWDQQCP-QHCPKHFHSA-N
• XLogP: 7.15
• TPSA: 60.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.04
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-5-[(5-chloroindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?

The IUPAC name of N-butyl-4-[(5S)-5-[(5-chloroindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (CID 59641151) is N-butyl-4-[(5S)-5-[(5-chloroindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine.

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

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

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

The InChIKey is WTQXCYDMWDQQCP-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H28ClFN6/c1-2-3-14-32-29-33-15-12-24(34-29)28-27(19-4-7-22(31)8-5-19)35-26-11-9-23(37(26)28)18-36-16-13-20-17-21(30)6-10-25(20)36/h4-8,10,12-13,15-17,23H,2-3,9,11,14,18H2,1H3,(H,32,33,34)/t23-/m0/s1.

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

N-butyl-4-[(5S)-5-[(5-chloroindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine has a molecular weight of 515.04 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-[(5S)-5-[(5-chloroindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 59641151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).