(2,2-difluorocyclopropyl)-[4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone

C30H33F2N9O — CID 129261420

About (2,2-difluorocyclopropyl)-[4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone

(2,2-difluorocyclopropyl)-[4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone (PubChem CID 129261420) has the molecular formula C30H33F2N9O and a molecular weight of 573.65 g/mol. Its IUPAC name is (2,2-difluorocyclopropyl)-[4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (2,2-difluorocyclopropyl)-[4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
• PubChem CID: 129261420
• Molecular Formula: C30H33F2N9O
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.28
• IUPAC Name: (2,2-difluorocyclopropyl)-[4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
• SMILES: CC(c1ccnc(Nc2nc3ccc(-c4cc(N5CCCC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)C2CC2(F)F)CC1
• InChI: InChI=1S/C30H33F2N9O/c1-19(39-10-12-41(13-11-39)28(42)22-17-30(22,31)32)20-6-7-33-26(15-20)38-29-36-23-5-4-21(14-25(23)37-29)24-16-27(35-18-34-24)40-8-2-3-9-40/h4-7,14-16,18-19,22H,2-3,8-13,17H2,1H3,(H2,33,36,37,38)
• InChIKey: XTIKQKXJCLBWDO-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2,2-difluorocyclopropyl)-[4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?

The IUPAC name of (2,2-difluorocyclopropyl)-[4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone (CID 129261420) is (2,2-difluorocyclopropyl)-[4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone.

What is the SMILES notation for (2,2-difluorocyclopropyl)-[4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?

The canonical SMILES for (2,2-difluorocyclopropyl)-[4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone is CC(c1ccnc(Nc2nc3ccc(-c4cc(N5CCCC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)C2CC2(F)F)CC1.

What is the InChIKey of (2,2-difluorocyclopropyl)-[4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?

The InChIKey is XTIKQKXJCLBWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N9O/c1-19(39-10-12-41(13-11-39)28(42)22-17-30(22,31)32)20-6-7-33-26(15-20)38-29-36-23-5-4-21(14-25(23)37-29)24-16-27(35-18-34-24)40-8-2-3-9-40/h4-7,14-16,18-19,22H,2-3,8-13,17H2,1H3,(H2,33,36,37,38).

What are the key properties of (2,2-difluorocyclopropyl)-[4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?

(2,2-difluorocyclopropyl)-[4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone has a molecular weight of 573.65 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-difluorocyclopropyl)-[4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 129261420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).