2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N,N-dimethylacetamide

C19H23N7O4S — CID 59591769

IUPAC2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1cccc(Nc2nc(NC3CC3)c3c(S(C)(=O)=O)[nH]nc3n2)c1
InChIInChI=1S/C19H23N7O4S/c1-26(2)14(27)10-30-13-6-4-5-12(9-13)21-19-22-16(20-11-7-8-11)15-17(23-19)24-25-18(15)31(3,28)29/h4-6,9,11H,7-8,10H2,1-3H3,(H3,20,21,22,23,24,25)
InChIKeyJEGUUELDSNGWHG-UHFFFAOYSA-N
MW445.51 g/mol
LogP1.54
Rot. Bonds8

About 2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N,N-dimethylacetamide

2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N,N-dimethylacetamide (PubChem CID 59591769) has the molecular formula C19H23N7O4S and a molecular weight of 445.51 g/mol. Its IUPAC name is 2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N,N-dimethylacetamide
PubChem CID59591769
Molecular FormulaC19H23N7O4S
Molecular Weight445.51 g/mol
Exact Mass445.15
IUPAC Name2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1cccc(Nc2nc(NC3CC3)c3c(S(C)(=O)=O)[nH]nc3n2)c1
InChIInChI=1S/C19H23N7O4S/c1-26(2)14(27)10-30-13-6-4-5-12(9-13)21-19-22-16(20-11-7-8-11)15-17(23-19)24-25-18(15)31(3,28)29/h4-6,9,11H,7-8,10H2,1-3H3,(H3,20,21,22,23,24,25)
InChIKeyJEGUUELDSNGWHG-UHFFFAOYSA-N
XLogP1.54
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N,N-dimethylacetamide (CID 59591769) is 2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N,N-dimethylacetamide is CN(C)C(=O)COc1cccc(Nc2nc(NC3CC3)c3c(S(C)(=O)=O)[nH]nc3n2)c1.
What is the InChIKey of 2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N,N-dimethylacetamide?
The InChIKey is JEGUUELDSNGWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O4S/c1-26(2)14(27)10-30-13-6-4-5-12(9-13)21-19-22-16(20-11-7-8-11)15-17(23-19)24-25-18(15)31(3,28)29/h4-6,9,11H,7-8,10H2,1-3H3,(H3,20,21,22,23,24,25).
What are the key properties of 2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N,N-dimethylacetamide?
2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N,N-dimethylacetamide has a molecular weight of 445.51 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 59591769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).