(3S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methylbutan-2-ol

C22H29ClFN5O2 — CID 171659810

About (3S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methylbutan-2-ol

(3S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methylbutan-2-ol (PubChem CID 171659810) has the molecular formula C22H29ClFN5O2 and a molecular weight of 449.96 g/mol. Its IUPAC name is (3S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: (3S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methylbutan-2-ol
• PubChem CID: 171659810
• Molecular Formula: C22H29ClFN5O2
• Molecular Weight: 449.96 g/mol
• Exact Mass: 449.20
• IUPAC Name: (3S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methylbutan-2-ol
• SMILES: CC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(N[C@@H](C)C(C)(C)O)ncc3Cl)cc21
• InChI: InChI=1S/C22H29ClFN5O2/c1-11(2)29-16-9-13(8-15(24)18(16)27-19(29)22(6,7)31)17-14(23)10-25-20(28-17)26-12(3)21(4,5)30/h8-12,30-31H,1-7H3,(H,25,26,28)/t12-/m0/s1
• InChIKey: ONYZABKSEFABFJ-LBPRGKRZSA-N
• XLogP: 4.67
• TPSA: 96.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.96
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methylbutan-2-ol?

The IUPAC name of (3S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methylbutan-2-ol (CID 171659810) is (3S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methylbutan-2-ol.

What is the SMILES notation for (3S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methylbutan-2-ol?

The canonical SMILES for (3S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methylbutan-2-ol is CC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(N[C@@H](C)C(C)(C)O)ncc3Cl)cc21.

What is the InChIKey of (3S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methylbutan-2-ol?

The InChIKey is ONYZABKSEFABFJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H29ClFN5O2/c1-11(2)29-16-9-13(8-15(24)18(16)27-19(29)22(6,7)31)17-14(23)10-25-20(28-17)26-12(3)21(4,5)30/h8-12,30-31H,1-7H3,(H,25,26,28)/t12-/m0/s1.

What are the key properties of (3S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methylbutan-2-ol?

(3S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methylbutan-2-ol has a molecular weight of 449.96 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methylbutan-2-ol is sourced from PubChem (CID 171659810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).