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

C21H24ClN7O2 — CID 135386838

IUPAC5-[[5-chloro-2-(5-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCc1ccnn1-c1ncc(Cl)c(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)n1
InChIInChI=1S/C21H24ClN7O2/c1-13-7-9-24-29(13)19-23-12-15(22)18(26-19)25-14-5-6-16-17(11-14)28(20(30)27(16)4)10-8-21(2,3)31/h5-7,9,11-12,31H,8,10H2,1-4H3,(H,23,25,26)
InChIKeyJCPBLVIGUOWOHW-UHFFFAOYSA-N
MW441.92 g/mol
LogP3.18
Rot. Bonds6

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

5-[[5-chloro-2-(5-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (PubChem CID 135386838) has the molecular formula C21H24ClN7O2 and a molecular weight of 441.92 g/mol. Its IUPAC name is 5-[[5-chloro-2-(5-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[5-chloro-2-(5-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
PubChem CID135386838
Molecular FormulaC21H24ClN7O2
Molecular Weight441.92 g/mol
Exact Mass441.17
IUPAC Name5-[[5-chloro-2-(5-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCc1ccnn1-c1ncc(Cl)c(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)n1
InChIInChI=1S/C21H24ClN7O2/c1-13-7-9-24-29(13)19-23-12-15(22)18(26-19)25-14-5-6-16-17(11-14)28(20(30)27(16)4)10-8-21(2,3)31/h5-7,9,11-12,31H,8,10H2,1-4H3,(H,23,25,26)
InChIKeyJCPBLVIGUOWOHW-UHFFFAOYSA-N
XLogP3.18
TPSA102.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-(5-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 5-[[5-chloro-2-(5-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (CID 135386838) is 5-[[5-chloro-2-(5-methylpyrazol-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-(5-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-[[5-chloro-2-(5-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is Cc1ccnn1-c1ncc(Cl)c(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)n1.
What is the InChIKey of 5-[[5-chloro-2-(5-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The InChIKey is JCPBLVIGUOWOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O2/c1-13-7-9-24-29(13)19-23-12-15(22)18(26-19)25-14-5-6-16-17(11-14)28(20(30)27(16)4)10-8-21(2,3)31/h5-7,9,11-12,31H,8,10H2,1-4H3,(H,23,25,26).
What are the key properties of 5-[[5-chloro-2-(5-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
5-[[5-chloro-2-(5-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one has a molecular weight of 441.92 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-(5-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 135386838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).