1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine

C24H27N7 — CID 59924739

About 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine

1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine (PubChem CID 59924739) has the molecular formula C24H27N7 and a molecular weight of 413.53 g/mol. Its IUPAC name is 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine.

Molecular Properties

• Compound Name: 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine
• PubChem CID: 59924739
• Molecular Formula: C24H27N7
• Molecular Weight: 413.53 g/mol
• Exact Mass: 413.23
• IUPAC Name: 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine
• SMILES: C[C@H](Nc1nccc(-n2cnc3cc(NC[C@@H]4CCCN4)ccc32)n1)c1ccccc1
• InChI: InChI=1S/C24H27N7/c1-17(18-6-3-2-4-7-18)29-24-26-13-11-23(30-24)31-16-28-21-14-19(9-10-22(21)31)27-15-20-8-5-12-25-20/h2-4,6-7,9-11,13-14,16-17,20,25,27H,5,8,12,15H2,1H3,(H,26,29,30)/t17-,20-/m0/s1
• InChIKey: VWMRADBQQMGMBK-PXNSSMCTSA-N
• XLogP: 4.15
• TPSA: 79.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.53
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine?

The IUPAC name of 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine (CID 59924739) is 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine.

What is the SMILES notation for 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine?

The canonical SMILES for 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine is C[C@H](Nc1nccc(-n2cnc3cc(NC[C@@H]4CCCN4)ccc32)n1)c1ccccc1.

What is the InChIKey of 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine?

The InChIKey is VWMRADBQQMGMBK-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H27N7/c1-17(18-6-3-2-4-7-18)29-24-26-13-11-23(30-24)31-16-28-21-14-19(9-10-22(21)31)27-15-20-8-5-12-25-20/h2-4,6-7,9-11,13-14,16-17,20,25,27H,5,8,12,15H2,1H3,(H,26,29,30)/t17-,20-/m0/s1.

What are the key properties of 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine?

1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine has a molecular weight of 413.53 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine is sourced from PubChem (CID 59924739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).