5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

C23H31ClN6O2 — CID 135386184

IUPAC5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCC1CCCN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C1
InChIInChI=1S/C23H31ClN6O2/c1-15-6-5-10-29(14-15)21-25-13-17(24)20(27-21)26-16-7-8-18-19(12-16)30(22(31)28(18)4)11-9-23(2,3)32/h7-8,12-13,15,32H,5-6,9-11,14H2,1-4H3,(H,25,26,27)
InChIKeyJJRNMFKHVQJGBN-UHFFFAOYSA-N
MW458.99 g/mol
LogP3.92
Rot. Bonds6

About 5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (PubChem CID 135386184) has the molecular formula C23H31ClN6O2 and a molecular weight of 458.99 g/mol. Its IUPAC name is 5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
PubChem CID135386184
Molecular FormulaC23H31ClN6O2
Molecular Weight458.99 g/mol
Exact Mass458.22
IUPAC Name5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCC1CCCN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C1
InChIInChI=1S/C23H31ClN6O2/c1-15-6-5-10-29(14-15)21-25-13-17(24)20(27-21)26-16-7-8-18-19(12-16)30(22(31)28(18)4)11-9-23(2,3)32/h7-8,12-13,15,32H,5-6,9-11,14H2,1-4H3,(H,25,26,27)
InChIKeyJJRNMFKHVQJGBN-UHFFFAOYSA-N
XLogP3.92
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (CID 135386184) is 5-[[5-chloro-2-(3-methylpiperidin-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-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is CC1CCCN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C1.
What is the InChIKey of 5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The InChIKey is JJRNMFKHVQJGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN6O2/c1-15-6-5-10-29(14-15)21-25-13-17(24)20(27-21)26-16-7-8-18-19(12-16)30(22(31)28(18)4)11-9-23(2,3)32/h7-8,12-13,15,32H,5-6,9-11,14H2,1-4H3,(H,25,26,27).
What are the key properties of 5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one has a molecular weight of 458.99 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 135386184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).