(4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol

C25H32ClFN6O3 — CID 171659637

About (4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol

(4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol (PubChem CID 171659637) has the molecular formula C25H32ClFN6O3 and a molecular weight of 519.02 g/mol. Its IUPAC name is (4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol.

Molecular Properties

• Compound Name: (4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol
• PubChem CID: 171659637
• Molecular Formula: C25H32ClFN6O3
• Molecular Weight: 519.02 g/mol
• Exact Mass: 518.22
• IUPAC Name: (4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol
• SMILES: CC(C)n1c(N2CCC[C@@H](O)CC2)nc2c(F)cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc21
• InChI: InChI=1S/C25H32ClFN6O3/c1-14(2)33-20-11-15(10-18(27)23(20)31-25(33)32-7-3-4-16(34)5-8-32)22-17(26)12-28-24(30-22)29-19-6-9-36-13-21(19)35/h10-12,14,16,19,21,34-35H,3-9,13H2,1-2H3,(H,28,29,30)/t16-,19-,21-/m1/s1
• InChIKey: OMEDVGUMKBJNPN-OZOXKJRCSA-N
• XLogP: 3.78
• TPSA: 108.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.02
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol?

The IUPAC name of (4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol (CID 171659637) is (4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol.

What is the SMILES notation for (4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol?

The canonical SMILES for (4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol is CC(C)n1c(N2CCC[C@@H](O)CC2)nc2c(F)cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc21.

What is the InChIKey of (4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol?

The InChIKey is OMEDVGUMKBJNPN-OZOXKJRCSA-N. The full InChI is InChI=1S/C25H32ClFN6O3/c1-14(2)33-20-11-15(10-18(27)23(20)31-25(33)32-7-3-4-16(34)5-8-32)22-17(26)12-28-24(30-22)29-19-6-9-36-13-21(19)35/h10-12,14,16,19,21,34-35H,3-9,13H2,1-2H3,(H,28,29,30)/t16-,19-,21-/m1/s1.

What are the key properties of (4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol?

(4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol has a molecular weight of 519.02 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol is sourced from PubChem (CID 171659637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).