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

C29H32F3N7 — CID 146604494

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

N-[5-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 146604494) has the molecular formula C29H32F3N7 and a molecular weight of 535.62 g/mol. Its IUPAC name is N-[5-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-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-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• PubChem CID: 146604494
• Molecular Formula: C29H32F3N7
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.27
• IUPAC Name: N-[5-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• SMILES: C=C(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)C1(F)CCN(CC)CC1
• InChI: InChI=1S/C29H32F3N7/c1-6-38-11-9-29(32,10-12-38)18(4)20-7-8-25(33-15-20)36-28-34-16-23(31)26(37-28)21-13-22(30)27-24(14-21)39(17(2)3)19(5)35-27/h7-8,13-17H,4,6,9-12H2,1-3,5H3,(H,33,34,36,37)
• InChIKey: PZBFOYIPDIBMQF-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-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-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 146604494) is N-[5-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-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-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-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-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is C=C(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)C1(F)CCN(CC)CC1.

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

The InChIKey is PZBFOYIPDIBMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7/c1-6-38-11-9-29(32,10-12-38)18(4)20-7-8-25(33-15-20)36-28-34-16-23(31)26(37-28)21-13-22(30)27-24(14-21)39(17(2)3)19(5)35-27/h7-8,13-17H,4,6,9-12H2,1-3,5H3,(H,33,34,36,37).

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

N-[5-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 535.62 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 146604494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).