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

C25H35ClFN5O3 — CID 171661054

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

2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;2-propan-2-yloxycyclopentan-1-ol (PubChem CID 171661054) has the molecular formula C25H35ClFN5O3 and a molecular weight of 508.04 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;2-propan-2-yloxycyclopentan-1-ol.

Molecular Properties

• Compound Name: 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;2-propan-2-yloxycyclopentan-1-ol
• PubChem CID: 171661054
• Molecular Formula: C25H35ClFN5O3
• Molecular Weight: 508.04 g/mol
• Exact Mass: 507.24
• IUPAC Name: 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;2-propan-2-yloxycyclopentan-1-ol
• SMILES: CC(C)OC1CCCC1O.CC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(N)ncc3Cl)cc21
• InChI: InChI=1S/C17H19ClFN5O.C8H16O2/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;1-6(2)10-8-5-3-4-7(8)9/h5-8,25H,1-4H3,(H2,20,21,23);6-9H,3-5H2,1-2H3
• InChIKey: UFGFNOPXZNAROG-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 119.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.04
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
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;2-propan-2-yloxycyclopentan-1-ol?

The IUPAC name of 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;2-propan-2-yloxycyclopentan-1-ol (CID 171661054) is 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;2-propan-2-yloxycyclopentan-1-ol.

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;2-propan-2-yloxycyclopentan-1-ol?

The canonical SMILES for 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;2-propan-2-yloxycyclopentan-1-ol is CC(C)OC1CCCC1O.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;2-propan-2-yloxycyclopentan-1-ol?

The InChIKey is UFGFNOPXZNAROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN5O.C8H16O2/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;1-6(2)10-8-5-3-4-7(8)9/h5-8,25H,1-4H3,(H2,20,21,23);6-9H,3-5H2,1-2H3.

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;2-propan-2-yloxycyclopentan-1-ol?

2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;2-propan-2-yloxycyclopentan-1-ol has a molecular weight of 508.04 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 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;2-propan-2-yloxycyclopentan-1-ol is sourced from PubChem (CID 171661054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).