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

C20H22ClN7O2 — CID 135386034

IUPAC5-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(-n4cccn4)ncc3Cl)ccc21
InChIInChI=1S/C20H22ClN7O2/c1-20(2,30)7-10-27-16-11-13(5-6-15(16)26(3)19(27)29)24-17-14(21)12-22-18(25-17)28-9-4-8-23-28/h4-6,8-9,11-12,30H,7,10H2,1-3H3,(H,22,24,25)
InChIKeyRXLWKUXCLVOOHE-UHFFFAOYSA-N
MW427.90 g/mol
LogP2.87
Rot. Bonds6

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

5-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (PubChem CID 135386034) has the molecular formula C20H22ClN7O2 and a molecular weight of 427.90 g/mol. Its IUPAC name is 5-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
PubChem CID135386034
Molecular FormulaC20H22ClN7O2
Molecular Weight427.90 g/mol
Exact Mass427.15
IUPAC Name5-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(-n4cccn4)ncc3Cl)ccc21
InChIInChI=1S/C20H22ClN7O2/c1-20(2,30)7-10-27-16-11-13(5-6-15(16)26(3)19(27)29)24-17-14(21)12-22-18(25-17)28-9-4-8-23-28/h4-6,8-9,11-12,30H,7,10H2,1-3H3,(H,22,24,25)
InChIKeyRXLWKUXCLVOOHE-UHFFFAOYSA-N
XLogP2.87
TPSA102.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.90
LogP ≤ 52.87
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-pyrazol-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 5-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (CID 135386034) is 5-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(-n4cccn4)ncc3Cl)ccc21.
What is the InChIKey of 5-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The InChIKey is RXLWKUXCLVOOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O2/c1-20(2,30)7-10-27-16-11-13(5-6-15(16)26(3)19(27)29)24-17-14(21)12-22-18(25-17)28-9-4-8-23-28/h4-6,8-9,11-12,30H,7,10H2,1-3H3,(H,22,24,25).
What are the key properties of 5-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
5-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one has a molecular weight of 427.90 g/mol, XLogP of 2.87, 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-pyrazol-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 135386034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).