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

C25H29N7 — CID 59924645

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

1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2R)-piperidin-2-yl]methyl]benzimidazol-5-amine (PubChem CID 59924645) has the molecular formula C25H29N7 and a molecular weight of 427.56 g/mol. Its IUPAC name is 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2R)-piperidin-2-yl]methyl]benzimidazol-5-amine.

Molecular Properties

• Compound Name: 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2R)-piperidin-2-yl]methyl]benzimidazol-5-amine
• PubChem CID: 59924645
• Molecular Formula: C25H29N7
• Molecular Weight: 427.56 g/mol
• Exact Mass: 427.25
• IUPAC Name: 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2R)-piperidin-2-yl]methyl]benzimidazol-5-amine
• SMILES: C[C@H](Nc1nccc(-n2cnc3cc(NC[C@H]4CCCCN4)ccc32)n1)c1ccccc1
• InChI: InChI=1S/C25H29N7/c1-18(19-7-3-2-4-8-19)30-25-27-14-12-24(31-25)32-17-29-22-15-20(10-11-23(22)32)28-16-21-9-5-6-13-26-21/h2-4,7-8,10-12,14-15,17-18,21,26,28H,5-6,9,13,16H2,1H3,(H,27,30,31)/t18-,21+/m0/s1
• InChIKey: AGHBTHMHQVXWHK-GHTZIAJQSA-N
• XLogP: 4.54
• TPSA: 79.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.56
LogP ≤ 5	4.54
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-[[(2R)-piperidin-2-yl]methyl]benzimidazol-5-amine?

The IUPAC name of 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2R)-piperidin-2-yl]methyl]benzimidazol-5-amine (CID 59924645) is 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2R)-piperidin-2-yl]methyl]benzimidazol-5-amine.

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

The canonical SMILES for 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2R)-piperidin-2-yl]methyl]benzimidazol-5-amine is C[C@H](Nc1nccc(-n2cnc3cc(NC[C@H]4CCCCN4)ccc32)n1)c1ccccc1.

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

The InChIKey is AGHBTHMHQVXWHK-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H29N7/c1-18(19-7-3-2-4-8-19)30-25-27-14-12-24(31-25)32-17-29-22-15-20(10-11-23(22)32)28-16-21-9-5-6-13-26-21/h2-4,7-8,10-12,14-15,17-18,21,26,28H,5-6,9,13,16H2,1H3,(H,27,30,31)/t18-,21+/m0/s1.

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

1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2R)-piperidin-2-yl]methyl]benzimidazol-5-amine has a molecular weight of 427.56 g/mol, XLogP of 4.54, 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-[[(2R)-piperidin-2-yl]methyl]benzimidazol-5-amine is sourced from PubChem (CID 59924645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).