2-amino-4-[7-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidine-5-carbonitrile;3-cyclopropyloxycyclohexan-1-ol

C29H36FN7O3 — CID 171660381

About 2-amino-4-[7-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidine-5-carbonitrile;3-cyclopropyloxycyclohexan-1-ol

2-amino-4-[7-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidine-5-carbonitrile;3-cyclopropyloxycyclohexan-1-ol (PubChem CID 171660381) has the molecular formula C29H36FN7O3 and a molecular weight of 549.65 g/mol. Its IUPAC name is 2-amino-4-[7-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidine-5-carbonitrile;3-cyclopropyloxycyclohexan-1-ol.

Molecular Properties

• Compound Name: 2-amino-4-[7-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidine-5-carbonitrile;3-cyclopropyloxycyclohexan-1-ol
• PubChem CID: 171660381
• Molecular Formula: C29H36FN7O3
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.29
• IUPAC Name: 2-amino-4-[7-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidine-5-carbonitrile;3-cyclopropyloxycyclohexan-1-ol
• SMILES: CC(C)n1c(N2CC3CC(C2)O3)nc2c(F)cc(-c3nc(N)ncc3C#N)cc21.OC1CCCC(OC2CC2)C1
• InChI: InChI=1S/C20H20FN7O.C9H16O2/c1-10(2)28-16-4-11(17-12(6-22)7-24-19(23)25-17)3-15(21)18(16)26-20(28)27-8-13-5-14(9-27)29-13;10-7-2-1-3-9(6-7)11-8-4-5-8/h3-4,7,10,13-14H,5,8-9H2,1-2H3,(H2,23,24,25);7-10H,1-6H2
• InChIKey: ZTPJQKMTJNYJMA-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 135.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[7-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidine-5-carbonitrile;3-cyclopropyloxycyclohexan-1-ol?

The IUPAC name of 2-amino-4-[7-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidine-5-carbonitrile;3-cyclopropyloxycyclohexan-1-ol (CID 171660381) is 2-amino-4-[7-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidine-5-carbonitrile;3-cyclopropyloxycyclohexan-1-ol.

What is the SMILES notation for 2-amino-4-[7-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidine-5-carbonitrile;3-cyclopropyloxycyclohexan-1-ol?

The canonical SMILES for 2-amino-4-[7-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidine-5-carbonitrile;3-cyclopropyloxycyclohexan-1-ol is CC(C)n1c(N2CC3CC(C2)O3)nc2c(F)cc(-c3nc(N)ncc3C#N)cc21.OC1CCCC(OC2CC2)C1.

What is the InChIKey of 2-amino-4-[7-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidine-5-carbonitrile;3-cyclopropyloxycyclohexan-1-ol?

The InChIKey is ZTPJQKMTJNYJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O.C9H16O2/c1-10(2)28-16-4-11(17-12(6-22)7-24-19(23)25-17)3-15(21)18(16)26-20(28)27-8-13-5-14(9-27)29-13;10-7-2-1-3-9(6-7)11-8-4-5-8/h3-4,7,10,13-14H,5,8-9H2,1-2H3,(H2,23,24,25);7-10H,1-6H2.

What are the key properties of 2-amino-4-[7-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidine-5-carbonitrile;3-cyclopropyloxycyclohexan-1-ol?

2-amino-4-[7-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidine-5-carbonitrile;3-cyclopropyloxycyclohexan-1-ol has a molecular weight of 549.65 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[7-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidine-5-carbonitrile;3-cyclopropyloxycyclohexan-1-ol is sourced from PubChem (CID 171660381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).