5-[[5-chloro-2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

C23H29ClF2N6O3 — CID 135386050

About 5-[[5-chloro-2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

5-[[5-chloro-2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (PubChem CID 135386050) has the molecular formula C23H29ClF2N6O3 and a molecular weight of 510.97 g/mol. Its IUPAC name is 5-[[5-chloro-2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[[5-chloro-2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
• PubChem CID: 135386050
• Molecular Formula: C23H29ClF2N6O3
• Molecular Weight: 510.97 g/mol
• Exact Mass: 510.20
• IUPAC Name: 5-[[5-chloro-2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
• SMILES: Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCC(F)(F)C(CO)C4)ncc3Cl)ccc21
• InChI: InChI=1S/C23H29ClF2N6O3/c1-22(2,35)6-9-32-18-10-15(4-5-17(18)30(3)21(32)34)28-19-16(24)11-27-20(29-19)31-8-7-23(25,26)14(12-31)13-33/h4-5,10-11,14,33,35H,6-9,12-13H2,1-3H3,(H,27,28,29)
• InChIKey: AXXSGZFGJNDDCH-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 108.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.97
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?

The IUPAC name of 5-[[5-chloro-2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (CID 135386050) is 5-[[5-chloro-2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

What is the SMILES notation for 5-[[5-chloro-2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?

The canonical SMILES for 5-[[5-chloro-2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCC(F)(F)C(CO)C4)ncc3Cl)ccc21.

What is the InChIKey of 5-[[5-chloro-2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?

The InChIKey is AXXSGZFGJNDDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClF2N6O3/c1-22(2,35)6-9-32-18-10-15(4-5-17(18)30(3)21(32)34)28-19-16(24)11-27-20(29-19)31-8-7-23(25,26)14(12-31)13-33/h4-5,10-11,14,33,35H,6-9,12-13H2,1-3H3,(H,27,28,29).

What are the key properties of 5-[[5-chloro-2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?

5-[[5-chloro-2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one has a molecular weight of 510.97 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-chloro-2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 135386050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).