N-(2,2-dimethylbutyl)-5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H28N6O2 — CID 165004932

IUPACN-(2,2-dimethylbutyl)-5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCC(C)(C)CNC(=O)c1cnn2c(NC)cc(Nc3ccccc3OC)nc12
InChIInChI=1S/C21H28N6O2/c1-6-21(2,3)13-23-20(28)14-12-24-27-18(22-4)11-17(26-19(14)27)25-15-9-7-8-10-16(15)29-5/h7-12,22H,6,13H2,1-5H3,(H,23,28)(H,25,26)
InChIKeyIWTBRQDOJKKCKJ-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.69
Rot. Bonds8

About N-(2,2-dimethylbutyl)-5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(2,2-dimethylbutyl)-5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 165004932) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is N-(2,2-dimethylbutyl)-5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylbutyl)-5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID165004932
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC NameN-(2,2-dimethylbutyl)-5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCC(C)(C)CNC(=O)c1cnn2c(NC)cc(Nc3ccccc3OC)nc12
InChIInChI=1S/C21H28N6O2/c1-6-21(2,3)13-23-20(28)14-12-24-27-18(22-4)11-17(26-19(14)27)25-15-9-7-8-10-16(15)29-5/h7-12,22H,6,13H2,1-5H3,(H,23,28)(H,25,26)
InChIKeyIWTBRQDOJKKCKJ-UHFFFAOYSA-N
XLogP3.69
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2,2-dimethylbutyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 165107314
5-[[1-[(1S)-2-fluorocyclopropyl]-2-oxo-3-pyridinyl]amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146383474
5-[[1-[(2R)-2-fluorocyclopropyl]-2-oxo-3-pyridinyl]amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137450194
N-(3-hydroxy-2,2-dimethylpropyl)-5-[[1-[(1R,3S)-3-methoxycyclohexyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139425643
5-[(5-fluoro-1-methyl-2-oxo-3-pyridinyl)amino]-N-(2-hydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 154678760
1-[5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 158444560
methyl 2-[[3-(cyclopropylcarbamoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzoate
CID 154678689
N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)-5-[[1-(oxan-3-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449804
N-[7-(methylamino)-5-[2-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]propanamide
CID 157184936
5-[5-(3-aminopropoxy)-2-methoxyanilino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 164786183
3-amino-2-methylpropane-1,2-diol;5-(3,5-difluoro-2-methoxyanilino)-N-(2,3-dihydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane
CID 165089455
5-(2-methoxyanilino)-7-[(4-methoxyphenyl)methylamino]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 175879702

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylbutyl)-5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(2,2-dimethylbutyl)-5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 165004932) is N-(2,2-dimethylbutyl)-5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(2,2-dimethylbutyl)-5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(2,2-dimethylbutyl)-5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCC(C)(C)CNC(=O)c1cnn2c(NC)cc(Nc3ccccc3OC)nc12.
What is the InChIKey of N-(2,2-dimethylbutyl)-5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IWTBRQDOJKKCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-6-21(2,3)13-23-20(28)14-12-24-27-18(22-4)11-17(26-19(14)27)25-15-9-7-8-10-16(15)29-5/h7-12,22H,6,13H2,1-5H3,(H,23,28)(H,25,26).
What are the key properties of N-(2,2-dimethylbutyl)-5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(2,2-dimethylbutyl)-5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 396.50 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylbutyl)-5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 165004932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).