5-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

C19H21ClN6O2 — CID 135386207

IUPAC5-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3cc(Cl)nc4ccnn34)ccc21
InChIInChI=1S/C19H21ClN6O2/c1-19(2,28)7-9-25-14-10-12(4-5-13(14)24(3)18(25)27)22-17-11-15(20)23-16-6-8-21-26(16)17/h4-6,8,10-11,22,28H,7,9H2,1-3H3
InChIKeyLDVZWDYSGVDNEE-UHFFFAOYSA-N
MW400.87 g/mol
LogP2.94
Rot. Bonds5

About 5-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

5-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (PubChem CID 135386207) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 5-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
PubChem CID135386207
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC Name5-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3cc(Cl)nc4ccnn34)ccc21
InChIInChI=1S/C19H21ClN6O2/c1-19(2,28)7-9-25-14-10-12(4-5-13(14)24(3)18(25)27)22-17-11-15(20)23-16-6-8-21-26(16)17/h4-6,8,10-11,22,28H,7,9H2,1-3H3
InChIKeyLDVZWDYSGVDNEE-UHFFFAOYSA-N
XLogP2.94
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one with MolForge

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Related Compounds

ethyl 7-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135386181
7-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 174202487
7-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 174161068
5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 153079393
5-[(2-butanoyl-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 160971618
5-[(5-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386315
5-[[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135385998
5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3,4-dimethylpentyl)-1-methylbenzimidazol-2-one
CID 142478603
5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 177124072
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
5-[[5-chloro-2-(2,5-dimethylpyrazol-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386185
5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one
CID 135387002

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 5-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (CID 135386207) is 5-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3cc(Cl)nc4ccnn34)ccc21.
What is the InChIKey of 5-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The InChIKey is LDVZWDYSGVDNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-19(2,28)7-9-25-14-10-12(4-5-13(14)24(3)18(25)27)22-17-11-15(20)23-16-6-8-21-26(16)17/h4-6,8,10-11,22,28H,7,9H2,1-3H3.
What are the key properties of 5-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
5-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one has a molecular weight of 400.87 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 135386207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).