2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;3-propan-2-yloxycyclohexane-1-carbonitrile

C27H36ClFN6O2 — CID 171659569

About 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;3-propan-2-yloxycyclohexane-1-carbonitrile

2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;3-propan-2-yloxycyclohexane-1-carbonitrile (PubChem CID 171659569) has the molecular formula C27H36ClFN6O2 and a molecular weight of 531.08 g/mol. Its IUPAC name is 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;3-propan-2-yloxycyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;3-propan-2-yloxycyclohexane-1-carbonitrile
• PubChem CID: 171659569
• Molecular Formula: C27H36ClFN6O2
• Molecular Weight: 531.08 g/mol
• Exact Mass: 530.26
• IUPAC Name: 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;3-propan-2-yloxycyclohexane-1-carbonitrile
• SMILES: CC(C)OC1CCCC(C#N)C1.CC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(N)ncc3Cl)cc21
• InChI: InChI=1S/C17H19ClFN5O.C10H17NO/c1-8(2)24-12-6-9(13-10(18)7-21-16(20)23-13)5-11(19)14(12)22-15(24)17(3,4)25;1-8(2)12-10-5-3-4-9(6-10)7-11/h5-8,25H,1-4H3,(H2,20,21,23);8-10H,3-6H2,1-2H3
• InChIKey: OMSDCSLSOZQDBS-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 122.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.08
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;3-propan-2-yloxycyclohexane-1-carbonitrile?

The IUPAC name of 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;3-propan-2-yloxycyclohexane-1-carbonitrile (CID 171659569) is 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;3-propan-2-yloxycyclohexane-1-carbonitrile.

What is the SMILES notation for 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;3-propan-2-yloxycyclohexane-1-carbonitrile?

The canonical SMILES for 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;3-propan-2-yloxycyclohexane-1-carbonitrile is CC(C)OC1CCCC(C#N)C1.CC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(N)ncc3Cl)cc21.

What is the InChIKey of 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;3-propan-2-yloxycyclohexane-1-carbonitrile?

The InChIKey is OMSDCSLSOZQDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN5O.C10H17NO/c1-8(2)24-12-6-9(13-10(18)7-21-16(20)23-13)5-11(19)14(12)22-15(24)17(3,4)25;1-8(2)12-10-5-3-4-9(6-10)7-11/h5-8,25H,1-4H3,(H2,20,21,23);8-10H,3-6H2,1-2H3.

What are the key properties of 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;3-propan-2-yloxycyclohexane-1-carbonitrile?

2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;3-propan-2-yloxycyclohexane-1-carbonitrile has a molecular weight of 531.08 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;3-propan-2-yloxycyclohexane-1-carbonitrile is sourced from PubChem (CID 171659569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).