[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butan-2-ylsulfanyl-5-methylbenzimidazol-1-yl)piperidin-1-yl]methanone

C28H39N7OS — CID 71068412

About [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butan-2-ylsulfanyl-5-methylbenzimidazol-1-yl)piperidin-1-yl]methanone

[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butan-2-ylsulfanyl-5-methylbenzimidazol-1-yl)piperidin-1-yl]methanone (PubChem CID 71068412) has the molecular formula C28H39N7OS and a molecular weight of 521.74 g/mol. Its IUPAC name is [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butan-2-ylsulfanyl-5-methylbenzimidazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butan-2-ylsulfanyl-5-methylbenzimidazol-1-yl)piperidin-1-yl]methanone
• PubChem CID: 71068412
• Molecular Formula: C28H39N7OS
• Molecular Weight: 521.74 g/mol
• Exact Mass: 521.29
• IUPAC Name: [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butan-2-ylsulfanyl-5-methylbenzimidazol-1-yl)piperidin-1-yl]methanone
• SMILES: CCC(C)Sc1nc2cc(C)ccc2n1C1CCN(C(=O)C2CCN(Cc3cnc(N)nc3)CC2)CC1
• InChI: InChI=1S/C28H39N7OS/c1-4-20(3)37-28-32-24-15-19(2)5-6-25(24)35(28)23-9-13-34(14-10-23)26(36)22-7-11-33(12-8-22)18-21-16-30-27(29)31-17-21/h5-6,15-17,20,22-23H,4,7-14,18H2,1-3H3,(H2,29,30,31)
• InChIKey: OHSZIWQVBQEYBF-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 93.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.74
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butan-2-ylsulfanyl-5-methylbenzimidazol-1-yl)piperidin-1-yl]methanone?

The IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butan-2-ylsulfanyl-5-methylbenzimidazol-1-yl)piperidin-1-yl]methanone (CID 71068412) is [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butan-2-ylsulfanyl-5-methylbenzimidazol-1-yl)piperidin-1-yl]methanone.

What is the SMILES notation for [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butan-2-ylsulfanyl-5-methylbenzimidazol-1-yl)piperidin-1-yl]methanone?

The canonical SMILES for [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butan-2-ylsulfanyl-5-methylbenzimidazol-1-yl)piperidin-1-yl]methanone is CCC(C)Sc1nc2cc(C)ccc2n1C1CCN(C(=O)C2CCN(Cc3cnc(N)nc3)CC2)CC1.

What is the InChIKey of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butan-2-ylsulfanyl-5-methylbenzimidazol-1-yl)piperidin-1-yl]methanone?

The InChIKey is OHSZIWQVBQEYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7OS/c1-4-20(3)37-28-32-24-15-19(2)5-6-25(24)35(28)23-9-13-34(14-10-23)26(36)22-7-11-33(12-8-22)18-21-16-30-27(29)31-17-21/h5-6,15-17,20,22-23H,4,7-14,18H2,1-3H3,(H2,29,30,31).

What are the key properties of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butan-2-ylsulfanyl-5-methylbenzimidazol-1-yl)piperidin-1-yl]methanone?

[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butan-2-ylsulfanyl-5-methylbenzimidazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 521.74 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butan-2-ylsulfanyl-5-methylbenzimidazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 71068412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).