7-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C19H20N6O4 — CID 174161068

IUPAC7-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESC[C@@H](O)CCn1c(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc4ccnn34)cc21
InChIInChI=1S/C19H20N6O4/c1-11(26)6-8-24-15-9-12(3-4-14(15)23(2)19(24)29)21-17-10-13(18(27)28)22-16-5-7-20-25(16)17/h3-5,7,9-11,21,26H,6,8H2,1-2H3,(H,27,28)/t11-/m1/s1
InChIKeyKFEUKZGPHZUJOG-LLVKDONJSA-N
MW396.41 g/mol
LogP1.60
Rot. Bonds6

About 7-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

7-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 174161068) has the molecular formula C19H20N6O4 and a molecular weight of 396.41 g/mol. Its IUPAC name is 7-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name7-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID174161068
Molecular FormulaC19H20N6O4
Molecular Weight396.41 g/mol
Exact Mass396.15
IUPAC Name7-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESC[C@@H](O)CCn1c(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc4ccnn34)cc21
InChIInChI=1S/C19H20N6O4/c1-11(26)6-8-24-15-9-12(3-4-14(15)23(2)19(24)29)21-17-10-13(18(27)28)22-16-5-7-20-25(16)17/h3-5,7,9-11,21,26H,6,8H2,1-2H3,(H,27,28)/t11-/m1/s1
InChIKeyKFEUKZGPHZUJOG-LLVKDONJSA-N
XLogP1.60
TPSA126.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

7-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 174202487
ethyl 7-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135386181
5-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386207
5-[(2,5-dichloro-4-pyridinyl)amino]-3-[(3R)-3-hydroxybutyl]-1-methylbenzimidazol-2-one
CID 142478663
2-chloro-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]-6-propanoylpyridine-3-carbonitrile
CID 157479605
6-chloro-5-cyano-4-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide
CID 135385856
methyl 4-[6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate
CID 135386982
methyl 4-[6-[[2-chloro-3-cyano-6-(dimethylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate
CID 135386739
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
methyl 4-[6-[[2-chloro-3-cyano-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate
CID 135386048
7-carbamoylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 59462465
5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 177124072

Frequently Asked Questions

What is the IUPAC name of 7-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 7-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 174161068) is 7-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 7-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 7-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is C[C@@H](O)CCn1c(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc4ccnn34)cc21.
What is the InChIKey of 7-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is KFEUKZGPHZUJOG-LLVKDONJSA-N. The full InChI is InChI=1S/C19H20N6O4/c1-11(26)6-8-24-15-9-12(3-4-14(15)23(2)19(24)29)21-17-10-13(18(27)28)22-16-5-7-20-25(16)17/h3-5,7,9-11,21,26H,6,8H2,1-2H3,(H,27,28)/t11-/m1/s1.
What are the key properties of 7-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
7-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 396.41 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 174161068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).