1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]pyrazole-4-carboxylic acid

C21H22ClN7O4 — CID 135386380

IUPAC1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]pyrazole-4-carboxylic acid
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(-n4cc(C(=O)O)cn4)ncc3Cl)ccc21
InChIInChI=1S/C21H22ClN7O4/c1-21(2,33)6-7-28-16-8-13(4-5-15(16)27(3)20(28)32)25-17-14(22)10-23-19(26-17)29-11-12(9-24-29)18(30)31/h4-5,8-11,33H,6-7H2,1-3H3,(H,30,31)(H,23,25,26)
InChIKeyOZAKZRRPPCBNFS-UHFFFAOYSA-N
MW471.91 g/mol
LogP2.57
Rot. Bonds7

About 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]pyrazole-4-carboxylic acid

1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 135386380) has the molecular formula C21H22ClN7O4 and a molecular weight of 471.91 g/mol. Its IUPAC name is 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]pyrazole-4-carboxylic acid
PubChem CID135386380
Molecular FormulaC21H22ClN7O4
Molecular Weight471.91 g/mol
Exact Mass471.14
IUPAC Name1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]pyrazole-4-carboxylic acid
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(-n4cc(C(=O)O)cn4)ncc3Cl)ccc21
InChIInChI=1S/C21H22ClN7O4/c1-21(2,33)6-7-28-16-8-13(4-5-15(16)27(3)20(28)32)25-17-14(22)10-23-19(26-17)29-11-12(9-24-29)18(30)31/h4-5,8-11,33H,6-7H2,1-3H3,(H,30,31)(H,23,25,26)
InChIKeyOZAKZRRPPCBNFS-UHFFFAOYSA-N
XLogP2.57
TPSA140.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.91
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]pyrazole-4-carboxylic acid (CID 135386380) is 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]pyrazole-4-carboxylic acid is Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(-n4cc(C(=O)O)cn4)ncc3Cl)ccc21.
What is the InChIKey of 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is OZAKZRRPPCBNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O4/c1-21(2,33)6-7-28-16-8-13(4-5-15(16)27(3)20(28)32)25-17-14(22)10-23-19(26-17)29-11-12(9-24-29)18(30)31/h4-5,8-11,33H,6-7H2,1-3H3,(H,30,31)(H,23,25,26).
What are the key properties of 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]pyrazole-4-carboxylic acid?
1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 471.91 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 135386380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).