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

C27H28F2N8O — CID 129262003

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

cyclopropyl-[4-[1-[2-[[6-[6-(difluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone (PubChem CID 129262003) has the molecular formula C27H28F2N8O and a molecular weight of 518.57 g/mol. Its IUPAC name is cyclopropyl-[4-[1-[2-[[6-[6-(difluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[4-[1-[2-[[6-[6-(difluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
• PubChem CID: 129262003
• Molecular Formula: C27H28F2N8O
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.24
• IUPAC Name: cyclopropyl-[4-[1-[2-[[6-[6-(difluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
• SMILES: CC(c1ccnc(Nc2nc3ccc(-c4cc(C(F)F)ncn4)cc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1
• InChI: InChI=1S/C27H28F2N8O/c1-16(36-8-10-37(11-9-36)26(38)17-2-3-17)18-6-7-30-24(13-18)35-27-33-20-5-4-19(12-22(20)34-27)21-14-23(25(28)29)32-15-31-21/h4-7,12-17,25H,2-3,8-11H2,1H3,(H2,30,33,34,35)
• InChIKey: BFUZUFQLDGAVRF-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of cyclopropyl-[4-[1-[2-[[6-[6-(difluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone (CID 129262003) is cyclopropyl-[4-[1-[2-[[6-[6-(difluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone.

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

The canonical SMILES for cyclopropyl-[4-[1-[2-[[6-[6-(difluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone is CC(c1ccnc(Nc2nc3ccc(-c4cc(C(F)F)ncn4)cc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1.

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

The InChIKey is BFUZUFQLDGAVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O/c1-16(36-8-10-37(11-9-36)26(38)17-2-3-17)18-6-7-30-24(13-18)35-27-33-20-5-4-19(12-22(20)34-27)21-14-23(25(28)29)32-15-31-21/h4-7,12-17,25H,2-3,8-11H2,1H3,(H2,30,33,34,35).

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

cyclopropyl-[4-[1-[2-[[6-[6-(difluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone has a molecular weight of 518.57 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[4-[1-[2-[[6-[6-(difluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 129262003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).