N-[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C27H30F2N8 — CID 118860090

About N-[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

N-[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 118860090) has the molecular formula C27H30F2N8 and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• PubChem CID: 118860090
• Molecular Formula: C27H30F2N8
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.26
• IUPAC Name: N-[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• SMILES: CCN1CC2CC1CN2c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1
• InChI: InChI=1S/C27H30F2N8/c1-5-35-13-20-10-19(35)14-36(20)18-6-7-24(30-11-18)33-27-31-12-22(29)25(34-27)17-8-21(28)26-23(9-17)37(15(2)3)16(4)32-26/h6-9,11-12,15,19-20H,5,10,13-14H2,1-4H3,(H,30,31,33,34)
• InChIKey: KXLWMRLRJJBNCU-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The IUPAC name of N-[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 118860090) is N-[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-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-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The canonical SMILES for N-[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is CCN1CC2CC1CN2c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1.

What is the InChIKey of N-[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The InChIKey is KXLWMRLRJJBNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8/c1-5-35-13-20-10-19(35)14-36(20)18-6-7-24(30-11-18)33-27-31-12-22(29)25(34-27)17-8-21(28)26-23(9-17)37(15(2)3)16(4)32-26/h6-9,11-12,15,19-20H,5,10,13-14H2,1-4H3,(H,30,31,33,34).

What are the key properties of N-[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

N-[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 504.59 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 118860090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).