5-chloro-4-[7-fluoro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;1-methylsulfinylpiperidine-3-carbonitrile

C26H32ClFN8O2S — CID 171659701

About 5-chloro-4-[7-fluoro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;1-methylsulfinylpiperidine-3-carbonitrile

5-chloro-4-[7-fluoro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;1-methylsulfinylpiperidine-3-carbonitrile (PubChem CID 171659701) has the molecular formula C26H32ClFN8O2S and a molecular weight of 575.11 g/mol. Its IUPAC name is 5-chloro-4-[7-fluoro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;1-methylsulfinylpiperidine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-chloro-4-[7-fluoro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;1-methylsulfinylpiperidine-3-carbonitrile
• PubChem CID: 171659701
• Molecular Formula: C26H32ClFN8O2S
• Molecular Weight: 575.11 g/mol
• Exact Mass: 574.20
• IUPAC Name: 5-chloro-4-[7-fluoro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;1-methylsulfinylpiperidine-3-carbonitrile
• SMILES: CC(C)n1c(N2CC3CC2CO3)nc2c(F)cc(-c3nc(N)ncc3Cl)cc21.CS(=O)N1CCCC(C#N)C1
• InChI: InChI=1S/C19H20ClFN6O.C7H12N2OS/c1-9(2)27-15-4-10(16-13(20)6-23-18(22)24-16)3-14(21)17(15)25-19(27)26-7-12-5-11(26)8-28-12;1-11(10)9-4-2-3-7(5-8)6-9/h3-4,6,9,11-12H,5,7-8H2,1-2H3,(H2,22,23,24);7H,2-4,6H2,1H3
• InChIKey: YDKKMZRUNGZYMO-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 126.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.11
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[7-fluoro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;1-methylsulfinylpiperidine-3-carbonitrile?

The IUPAC name of 5-chloro-4-[7-fluoro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;1-methylsulfinylpiperidine-3-carbonitrile (CID 171659701) is 5-chloro-4-[7-fluoro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;1-methylsulfinylpiperidine-3-carbonitrile.

What is the SMILES notation for 5-chloro-4-[7-fluoro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;1-methylsulfinylpiperidine-3-carbonitrile?

The canonical SMILES for 5-chloro-4-[7-fluoro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;1-methylsulfinylpiperidine-3-carbonitrile is CC(C)n1c(N2CC3CC2CO3)nc2c(F)cc(-c3nc(N)ncc3Cl)cc21.CS(=O)N1CCCC(C#N)C1.

What is the InChIKey of 5-chloro-4-[7-fluoro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;1-methylsulfinylpiperidine-3-carbonitrile?

The InChIKey is YDKKMZRUNGZYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN6O.C7H12N2OS/c1-9(2)27-15-4-10(16-13(20)6-23-18(22)24-16)3-14(21)17(15)25-19(27)26-7-12-5-11(26)8-28-12;1-11(10)9-4-2-3-7(5-8)6-9/h3-4,6,9,11-12H,5,7-8H2,1-2H3,(H2,22,23,24);7H,2-4,6H2,1H3.

What are the key properties of 5-chloro-4-[7-fluoro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;1-methylsulfinylpiperidine-3-carbonitrile?

5-chloro-4-[7-fluoro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;1-methylsulfinylpiperidine-3-carbonitrile has a molecular weight of 575.11 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[7-fluoro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;1-methylsulfinylpiperidine-3-carbonitrile is sourced from PubChem (CID 171659701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).