2-methyl-8-propan-2-yl-N-[(2-pyridin-3-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide

C21H22N6O2S — CID 161403658

IUPAC2-methyl-8-propan-2-yl-N-[(2-pyridin-3-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide
SMILESCc1nc(NCc2ccccc2-c2cccnc2)n2ncc(C(C)C)c2n1.O=S=O
InChIInChI=1S/C21H22N6.O2S/c1-14(2)19-13-24-27-20(19)25-15(3)26-21(27)23-12-17-7-4-5-9-18(17)16-8-6-10-22-11-16;1-3-2/h4-11,13-14H,12H2,1-3H3,(H,23,25,26);
InChIKeyVUODBCMFEHGDOR-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.56
Rot. Bonds5

About 2-methyl-8-propan-2-yl-N-[(2-pyridin-3-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide

2-methyl-8-propan-2-yl-N-[(2-pyridin-3-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide (PubChem CID 161403658) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-methyl-8-propan-2-yl-N-[(2-pyridin-3-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide.

Molecular Properties

Compound Name2-methyl-8-propan-2-yl-N-[(2-pyridin-3-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide
PubChem CID161403658
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name2-methyl-8-propan-2-yl-N-[(2-pyridin-3-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide
SMILESCc1nc(NCc2ccccc2-c2cccnc2)n2ncc(C(C)C)c2n1.O=S=O
InChIInChI=1S/C21H22N6.O2S/c1-14(2)19-13-24-27-20(19)25-15(3)26-21(27)23-12-17-7-4-5-9-18(17)16-8-6-10-22-11-16;1-3-2/h4-11,13-14H,12H2,1-3H3,(H,23,25,26);
InChIKeyVUODBCMFEHGDOR-UHFFFAOYSA-N
XLogP3.56
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-N-[[2-(1,3-oxazol-2-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 123303053
N-[(2-hydroxyisoquinolin-2-ium-8-yl)methyl]-2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide
CID 159763289
2-piperidin-3-yloxy-8-propan-2-yl-N-[(2-pyridin-3-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 78162091
2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 123647234
2-methyl-8-propan-2-yl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 123541841
(E)-5-(dimethylamino)-1-[1-[2-[[(2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]pent-3-en-2-one
CID 165098107
2-(1,3-diazinan-1-yl)-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 123364970
2-piperidin-4-yloxy-8-propan-2-yl-N-[(2-thiophen-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 71731764
2-(1-azaspiro[4.5]decan-1-yl)-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 158274843
2-methylsulfanyl-N-[[2-[5-[2-methylsulfanyl-4-[(2-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]hexan-2-yloxy]phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 123629467
2-methylsulfonyl-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 121257907
2-(azetidin-3-yloxy)-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 71730101

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-propan-2-yl-N-[(2-pyridin-3-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide?
The IUPAC name of 2-methyl-8-propan-2-yl-N-[(2-pyridin-3-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide (CID 161403658) is 2-methyl-8-propan-2-yl-N-[(2-pyridin-3-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide.
What is the SMILES notation for 2-methyl-8-propan-2-yl-N-[(2-pyridin-3-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide?
The canonical SMILES for 2-methyl-8-propan-2-yl-N-[(2-pyridin-3-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide is Cc1nc(NCc2ccccc2-c2cccnc2)n2ncc(C(C)C)c2n1.O=S=O.
What is the InChIKey of 2-methyl-8-propan-2-yl-N-[(2-pyridin-3-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide?
The InChIKey is VUODBCMFEHGDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6.O2S/c1-14(2)19-13-24-27-20(19)25-15(3)26-21(27)23-12-17-7-4-5-9-18(17)16-8-6-10-22-11-16;1-3-2/h4-11,13-14H,12H2,1-3H3,(H,23,25,26);.
What are the key properties of 2-methyl-8-propan-2-yl-N-[(2-pyridin-3-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide?
2-methyl-8-propan-2-yl-N-[(2-pyridin-3-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide has a molecular weight of 422.51 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-propan-2-yl-N-[(2-pyridin-3-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide is sourced from PubChem (CID 161403658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).