5,6-dimethyl-3-(4-methylsulfonylphenyl)-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C21H21N5O2S — CID 164623356

IUPAC5,6-dimethyl-3-(4-methylsulfonylphenyl)-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2c(-c3ccc(S(C)(=O)=O)cc3)cnn2c(NCc2ccccn2)c1C
InChIInChI=1S/C21H21N5O2S/c1-14-15(2)25-21-19(16-7-9-18(10-8-16)29(3,27)28)13-24-26(21)20(14)23-12-17-6-4-5-11-22-17/h4-11,13,23H,12H2,1-3H3
InChIKeyIKPXFQBRUZBWKL-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.42
Rot. Bonds5

About 5,6-dimethyl-3-(4-methylsulfonylphenyl)-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

5,6-dimethyl-3-(4-methylsulfonylphenyl)-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 164623356) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 5,6-dimethyl-3-(4-methylsulfonylphenyl)-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5,6-dimethyl-3-(4-methylsulfonylphenyl)-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID164623356
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name5,6-dimethyl-3-(4-methylsulfonylphenyl)-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2c(-c3ccc(S(C)(=O)=O)cc3)cnn2c(NCc2ccccn2)c1C
InChIInChI=1S/C21H21N5O2S/c1-14-15(2)25-21-19(16-7-9-18(10-8-16)29(3,27)28)13-24-26(21)20(14)23-12-17-6-4-5-11-22-17/h4-11,13,23H,12H2,1-3H3
InChIKeyIKPXFQBRUZBWKL-UHFFFAOYSA-N
XLogP3.42
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Cep-33779
CID 57336812
8-(4-Methylsulfonylphenyl)-N-(4-Morpholin-4-Ylphenyl)-[1,2,4]triazolo[1,5-A]pyridin-2-Amine
CID 49838138
Imidazo[1,2-b]pyridazine deriv. 2b
CID 6539038
3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10042950
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
N-Methyl-(3-phenylsulfonyl)-7,8-dihydro-6H-cyclopenta[e]-pyrazolo[1,5-a]pyrimidin-2-amine
CID 44156628
N-Methyl-(3-phenylsulfonyl)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazolin-2-amine
CID 44156754
N-Methyl-3-(phenylsulfonyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-amine
CID 46867519
N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
2-[4-(N-(3-Dimethylaminopropyl)sulphamoyl)anilino]-
CID 5288595
N-[6-(5-Methylsulfonylpyridin-3-Yl)-[1,2,4]triazolo[1,5-A]pyridin-2-Yl]ethanamide
CID 25128663
3-(6-{[(1s)-1-(4-Fluorophenyl)ethyl]amino}pyrimidin-4-Yl)pyrazolo[1,5-A]pyrimidin-2-Amine
CID 44159834

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(4-methylsulfonylphenyl)-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5,6-dimethyl-3-(4-methylsulfonylphenyl)-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 164623356) is 5,6-dimethyl-3-(4-methylsulfonylphenyl)-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5,6-dimethyl-3-(4-methylsulfonylphenyl)-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5,6-dimethyl-3-(4-methylsulfonylphenyl)-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is Cc1nc2c(-c3ccc(S(C)(=O)=O)cc3)cnn2c(NCc2ccccn2)c1C.
What is the InChIKey of 5,6-dimethyl-3-(4-methylsulfonylphenyl)-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is IKPXFQBRUZBWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-14-15(2)25-21-19(16-7-9-18(10-8-16)29(3,27)28)13-24-26(21)20(14)23-12-17-6-4-5-11-22-17/h4-11,13,23H,12H2,1-3H3.
What are the key properties of 5,6-dimethyl-3-(4-methylsulfonylphenyl)-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5,6-dimethyl-3-(4-methylsulfonylphenyl)-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 407.50 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(4-methylsulfonylphenyl)-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 164623356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).