cyclobutyl-[4-[(1R)-1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone

C27H30N8O — CID 129245356

About cyclobutyl-[4-[(1R)-1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone

cyclobutyl-[4-[(1R)-1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone (PubChem CID 129245356) has the molecular formula C27H30N8O and a molecular weight of 482.59 g/mol. Its IUPAC name is cyclobutyl-[4-[(1R)-1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclobutyl-[4-[(1R)-1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
• PubChem CID: 129245356
• Molecular Formula: C27H30N8O
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.25
• IUPAC Name: cyclobutyl-[4-[(1R)-1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
• SMILES: C[C@H](c1ccnc(Nc2nc3ccc(-c4ccncn4)cc3[nH]2)c1)N1CCN(C(=O)C2CCC2)CC1
• InChI: InChI=1S/C27H30N8O/c1-18(34-11-13-35(14-12-34)26(36)19-3-2-4-19)20-7-10-29-25(16-20)33-27-31-23-6-5-21(15-24(23)32-27)22-8-9-28-17-30-22/h5-10,15-19H,2-4,11-14H2,1H3,(H2,29,31,32,33)/t18-/m1/s1
• InChIKey: ZNFPJQBSRPTAJD-GOSISDBHSA-N
• XLogP: 4.16
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-[(1R)-1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?

The IUPAC name of cyclobutyl-[4-[(1R)-1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone (CID 129245356) is cyclobutyl-[4-[(1R)-1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone.

What is the SMILES notation for cyclobutyl-[4-[(1R)-1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?

The canonical SMILES for cyclobutyl-[4-[(1R)-1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone is C[C@H](c1ccnc(Nc2nc3ccc(-c4ccncn4)cc3[nH]2)c1)N1CCN(C(=O)C2CCC2)CC1.

What is the InChIKey of cyclobutyl-[4-[(1R)-1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?

The InChIKey is ZNFPJQBSRPTAJD-GOSISDBHSA-N. The full InChI is InChI=1S/C27H30N8O/c1-18(34-11-13-35(14-12-34)26(36)19-3-2-4-19)20-7-10-29-25(16-20)33-27-31-23-6-5-21(15-24(23)32-27)22-8-9-28-17-30-22/h5-10,15-19H,2-4,11-14H2,1H3,(H2,29,31,32,33)/t18-/m1/s1.

What are the key properties of cyclobutyl-[4-[(1R)-1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?

cyclobutyl-[4-[(1R)-1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone has a molecular weight of 482.59 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[4-[(1R)-1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 129245356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).