3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one

C24H32N6O — CID 92626286

About 3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one

3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 92626286) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is 3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one
• PubChem CID: 92626286
• Molecular Formula: C24H32N6O
• Molecular Weight: 420.56 g/mol
• Exact Mass: 420.26
• IUPAC Name: 3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one
• SMILES: Cc1cc(C)nc(NCCC(=O)N2CCC[C@H](c3nc4ccccc4n3C(C)C)C2)n1
• InChI: InChI=1S/C24H32N6O/c1-16(2)30-21-10-6-5-9-20(21)28-23(30)19-8-7-13-29(15-19)22(31)11-12-25-24-26-17(3)14-18(4)27-24/h5-6,9-10,14,16,19H,7-8,11-13,15H2,1-4H3,(H,25,26,27)/t19-/m0/s1
• InChIKey: YUHCLADUCPBUDE-IBGZPJMESA-N
• XLogP: 4.23
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.56
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one?

The IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one (CID 92626286) is 3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one is Cc1cc(C)nc(NCCC(=O)N2CCC[C@H](c3nc4ccccc4n3C(C)C)C2)n1.

What is the InChIKey of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one?

The InChIKey is YUHCLADUCPBUDE-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32N6O/c1-16(2)30-21-10-6-5-9-20(21)28-23(30)19-8-7-13-29(15-19)22(31)11-12-25-24-26-17(3)14-18(4)27-24/h5-6,9-10,14,16,19H,7-8,11-13,15H2,1-4H3,(H,25,26,27)/t19-/m0/s1.

What are the key properties of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one?

3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 420.56 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 92626286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).