(1R,2R,5R)-2-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-5-piperazin-1-ylcyclohexan-1-ol

C27H37ClFN7O2 — CID 171660798

About (1R,2R,5R)-2-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-5-piperazin-1-ylcyclohexan-1-ol

(1R,2R,5R)-2-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-5-piperazin-1-ylcyclohexan-1-ol (PubChem CID 171660798) has the molecular formula C27H37ClFN7O2 and a molecular weight of 546.09 g/mol. Its IUPAC name is (1R,2R,5R)-2-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-5-piperazin-1-ylcyclohexan-1-ol.

Molecular Properties

• Compound Name: (1R,2R,5R)-2-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-5-piperazin-1-ylcyclohexan-1-ol
• PubChem CID: 171660798
• Molecular Formula: C27H37ClFN7O2
• Molecular Weight: 546.09 g/mol
• Exact Mass: 545.27
• IUPAC Name: (1R,2R,5R)-2-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-5-piperazin-1-ylcyclohexan-1-ol
• SMILES: CC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(N[C@@H]4CC[C@@H](N5CCNCC5)C[C@H]4O)ncc3Cl)cc21
• InChI: InChI=1S/C27H37ClFN7O2/c1-15(2)36-21-12-16(11-19(29)24(21)33-25(36)27(3,4)38)23-18(28)14-31-26(34-23)32-20-6-5-17(13-22(20)37)35-9-7-30-8-10-35/h11-12,14-15,17,20,22,30,37-38H,5-10,13H2,1-4H3,(H,31,32,34)/t17-,20-,22-/m1/s1
• InChIKey: JGPSMFWRDIGSRU-NQSCKRDGSA-N
• XLogP: 3.69
• TPSA: 111.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.09
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-2-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-5-piperazin-1-ylcyclohexan-1-ol?

The IUPAC name of (1R,2R,5R)-2-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-5-piperazin-1-ylcyclohexan-1-ol (CID 171660798) is (1R,2R,5R)-2-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-5-piperazin-1-ylcyclohexan-1-ol.

What is the SMILES notation for (1R,2R,5R)-2-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-5-piperazin-1-ylcyclohexan-1-ol?

The canonical SMILES for (1R,2R,5R)-2-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-5-piperazin-1-ylcyclohexan-1-ol is CC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(N[C@@H]4CC[C@@H](N5CCNCC5)C[C@H]4O)ncc3Cl)cc21.

What is the InChIKey of (1R,2R,5R)-2-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-5-piperazin-1-ylcyclohexan-1-ol?

The InChIKey is JGPSMFWRDIGSRU-NQSCKRDGSA-N. The full InChI is InChI=1S/C27H37ClFN7O2/c1-15(2)36-21-12-16(11-19(29)24(21)33-25(36)27(3,4)38)23-18(28)14-31-26(34-23)32-20-6-5-17(13-22(20)37)35-9-7-30-8-10-35/h11-12,14-15,17,20,22,30,37-38H,5-10,13H2,1-4H3,(H,31,32,34)/t17-,20-,22-/m1/s1.

What are the key properties of (1R,2R,5R)-2-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-5-piperazin-1-ylcyclohexan-1-ol?

(1R,2R,5R)-2-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-5-piperazin-1-ylcyclohexan-1-ol has a molecular weight of 546.09 g/mol, XLogP of 3.69, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5R)-2-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-5-piperazin-1-ylcyclohexan-1-ol is sourced from PubChem (CID 171660798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).