1-[4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-2-one

C27H29ClFN7O2 — CID 177342494

About 1-[4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-2-one

1-[4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-2-one (PubChem CID 177342494) has the molecular formula C27H29ClFN7O2 and a molecular weight of 538.03 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-2-one.

Molecular Properties

• Compound Name: 1-[4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-2-one
• PubChem CID: 177342494
• Molecular Formula: C27H29ClFN7O2
• Molecular Weight: 538.03 g/mol
• Exact Mass: 537.21
• IUPAC Name: 1-[4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-2-one
• SMILES: CC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5=O)cc4)ncc3Cl)cc21
• InChI: InChI=1S/C27H29ClFN7O2/c1-15(2)36-21-12-16(11-20(29)24(21)33-25(36)27(3,4)38)23-19(28)13-31-26(34-23)32-17-5-7-18(8-6-17)35-10-9-30-14-22(35)37/h5-8,11-13,15,30,38H,9-10,14H2,1-4H3,(H,31,32,34)
• InChIKey: TUZHBYNYXQWFRR-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 108.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.03
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-2-one (CID 177342494) is 1-[4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-2-one.

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

The canonical SMILES for 1-[4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-2-one is CC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5=O)cc4)ncc3Cl)cc21.

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

The InChIKey is TUZHBYNYXQWFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN7O2/c1-15(2)36-21-12-16(11-20(29)24(21)33-25(36)27(3,4)38)23-19(28)13-31-26(34-23)32-17-5-7-18(8-6-17)35-10-9-30-14-22(35)37/h5-8,11-13,15,30,38H,9-10,14H2,1-4H3,(H,31,32,34).

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

1-[4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-2-one has a molecular weight of 538.03 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-2-one is sourced from PubChem (CID 177342494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).