(2R,3S,4R)-4-[[4-[2-[(1R)-2-aminocyclopropyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]-2-methyloxepan-3-ol

C24H30ClFN6O2 — CID 176685716

About (2R,3S,4R)-4-[[4-[2-[(1R)-2-aminocyclopropyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]-2-methyloxepan-3-ol

(2R,3S,4R)-4-[[4-[2-[(1R)-2-aminocyclopropyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]-2-methyloxepan-3-ol (PubChem CID 176685716) has the molecular formula C24H30ClFN6O2 and a molecular weight of 489.00 g/mol. Its IUPAC name is (2R,3S,4R)-4-[[4-[2-[(1R)-2-aminocyclopropyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]-2-methyloxepan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,4R)-4-[[4-[2-[(1R)-2-aminocyclopropyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]-2-methyloxepan-3-ol
• PubChem CID: 176685716
• Molecular Formula: C24H30ClFN6O2
• Molecular Weight: 489.00 g/mol
• Exact Mass: 488.21
• IUPAC Name: (2R,3S,4R)-4-[[4-[2-[(1R)-2-aminocyclopropyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]-2-methyloxepan-3-ol
• SMILES: CC(C)n1c([C@@H]2CC2N)nc2c(F)cc(-c3nc(N[C@@H]4CCCO[C@H](C)[C@H]4O)ncc3Cl)cc21
• InChI: InChI=1S/C24H30ClFN6O2/c1-11(2)32-19-8-13(7-16(26)21(19)30-23(32)14-9-17(14)27)20-15(25)10-28-24(31-20)29-18-5-4-6-34-12(3)22(18)33/h7-8,10-12,14,17-18,22,33H,4-6,9,27H2,1-3H3,(H,28,29,31)/t12-,14-,17?,18-,22-/m1/s1
• InChIKey: IENCUHNGFPIKIM-ZYFUVZGQSA-N
• XLogP: 4.02
• TPSA: 111.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.00
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-[[4-[2-[(1R)-2-aminocyclopropyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]-2-methyloxepan-3-ol?

The IUPAC name of (2R,3S,4R)-4-[[4-[2-[(1R)-2-aminocyclopropyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]-2-methyloxepan-3-ol (CID 176685716) is (2R,3S,4R)-4-[[4-[2-[(1R)-2-aminocyclopropyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]-2-methyloxepan-3-ol.

What is the SMILES notation for (2R,3S,4R)-4-[[4-[2-[(1R)-2-aminocyclopropyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]-2-methyloxepan-3-ol?

The canonical SMILES for (2R,3S,4R)-4-[[4-[2-[(1R)-2-aminocyclopropyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]-2-methyloxepan-3-ol is CC(C)n1c([C@@H]2CC2N)nc2c(F)cc(-c3nc(N[C@@H]4CCCO[C@H](C)[C@H]4O)ncc3Cl)cc21.

What is the InChIKey of (2R,3S,4R)-4-[[4-[2-[(1R)-2-aminocyclopropyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]-2-methyloxepan-3-ol?

The InChIKey is IENCUHNGFPIKIM-ZYFUVZGQSA-N. The full InChI is InChI=1S/C24H30ClFN6O2/c1-11(2)32-19-8-13(7-16(26)21(19)30-23(32)14-9-17(14)27)20-15(25)10-28-24(31-20)29-18-5-4-6-34-12(3)22(18)33/h7-8,10-12,14,17-18,22,33H,4-6,9,27H2,1-3H3,(H,28,29,31)/t12-,14-,17?,18-,22-/m1/s1.

What are the key properties of (2R,3S,4R)-4-[[4-[2-[(1R)-2-aminocyclopropyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]-2-methyloxepan-3-ol?

(2R,3S,4R)-4-[[4-[2-[(1R)-2-aminocyclopropyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]-2-methyloxepan-3-ol has a molecular weight of 489.00 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R)-4-[[4-[2-[(1R)-2-aminocyclopropyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]-2-methyloxepan-3-ol is sourced from PubChem (CID 176685716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).