N-[5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C27H29F4N7 — CID 146604103

About N-[5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

N-[5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 146604103) has the molecular formula C27H29F4N7 and a molecular weight of 527.57 g/mol. Its IUPAC name is N-[5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• PubChem CID: 146604103
• Molecular Formula: C27H29F4N7
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.24
• IUPAC Name: N-[5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(C)N5CCC(F)(F)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C27H29F4N7/c1-15(2)38-17(4)34-25-20(28)11-19(12-22(25)38)24-21(29)14-33-26(36-24)35-23-6-5-18(13-32-23)16(3)37-9-7-27(30,31)8-10-37/h5-6,11-16H,7-10H2,1-4H3,(H,32,33,35,36)
• InChIKey: ATADSEQKFQZYKS-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The IUPAC name of N-[5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 146604103) is N-[5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The canonical SMILES for N-[5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(C)N5CCC(F)(F)CC5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of N-[5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The InChIKey is ATADSEQKFQZYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N7/c1-15(2)38-17(4)34-25-20(28)11-19(12-22(25)38)24-21(29)14-33-26(36-24)35-23-6-5-18(13-32-23)16(3)37-9-7-27(30,31)8-10-37/h5-6,11-16H,7-10H2,1-4H3,(H,32,33,35,36).

What are the key properties of N-[5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

N-[5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 527.57 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 146604103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).