(1S,2R,4S,5R)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-ol

C24H29ClFN5O4 — CID 177073143

About (1S,2R,4S,5R)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-ol

(1S,2R,4S,5R)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-ol (PubChem CID 177073143) has the molecular formula C24H29ClFN5O4 and a molecular weight of 505.98 g/mol. Its IUPAC name is (1S,2R,4S,5R)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-ol.

Molecular Properties

• Compound Name: (1S,2R,4S,5R)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-ol
• PubChem CID: 177073143
• Molecular Formula: C24H29ClFN5O4
• Molecular Weight: 505.98 g/mol
• Exact Mass: 505.19
• IUPAC Name: (1S,2R,4S,5R)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-ol
• SMILES: CC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(NC4[C@@H](C)[C@H]5CO[C@H](O5)[C@H]4O)ncc3Cl)cc21
• InChI: InChI=1S/C24H29ClFN5O4/c1-10(2)31-15-7-12(6-14(26)19(15)28-22(31)24(4,5)33)18-13(25)8-27-23(30-18)29-17-11(3)16-9-34-21(35-16)20(17)32/h6-8,10-11,16-17,20-21,32-33H,9H2,1-5H3,(H,27,29,30)/t11-,16+,17?,20-,21+/m0/s1
• InChIKey: BOYCDKNOSQIIDW-NMDASQFASA-N
• XLogP: 3.63
• TPSA: 114.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.98
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-ol?

The IUPAC name of (1S,2R,4S,5R)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-ol (CID 177073143) is (1S,2R,4S,5R)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-ol.

What is the SMILES notation for (1S,2R,4S,5R)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-ol?

The canonical SMILES for (1S,2R,4S,5R)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-ol is CC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(NC4[C@@H](C)[C@H]5CO[C@H](O5)[C@H]4O)ncc3Cl)cc21.

What is the InChIKey of (1S,2R,4S,5R)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-ol?

The InChIKey is BOYCDKNOSQIIDW-NMDASQFASA-N. The full InChI is InChI=1S/C24H29ClFN5O4/c1-10(2)31-15-7-12(6-14(26)19(15)28-22(31)24(4,5)33)18-13(25)8-27-23(30-18)29-17-11(3)16-9-34-21(35-16)20(17)32/h6-8,10-11,16-17,20-21,32-33H,9H2,1-5H3,(H,27,29,30)/t11-,16+,17?,20-,21+/m0/s1.

What are the key properties of (1S,2R,4S,5R)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-ol?

(1S,2R,4S,5R)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-ol has a molecular weight of 505.98 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4S,5R)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-ol is sourced from PubChem (CID 177073143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).