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

C18H21N7O4S — CID 24962944

IUPAC2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(Nc2nc(NC3CC3)c3c(S(C)(=O)=O)[nH]nc3n2)c1
InChIInChI=1S/C18H21N7O4S/c1-19-13(26)9-29-12-5-3-4-11(8-12)21-18-22-15(20-10-6-7-10)14-16(23-18)24-25-17(14)30(2,27)28/h3-5,8,10H,6-7,9H2,1-2H3,(H,19,26)(H3,20,21,22,23,24,25)
InChIKeyOOJOPNCDIBLECI-UHFFFAOYSA-N
MW431.48 g/mol
LogP1.20
Rot. Bonds8

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

2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N-methylacetamide (PubChem CID 24962944) has the molecular formula C18H21N7O4S and a molecular weight of 431.48 g/mol. Its IUPAC name is 2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N-methylacetamide
PubChem CID24962944
Molecular FormulaC18H21N7O4S
Molecular Weight431.48 g/mol
Exact Mass431.14
IUPAC Name2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(Nc2nc(NC3CC3)c3c(S(C)(=O)=O)[nH]nc3n2)c1
InChIInChI=1S/C18H21N7O4S/c1-19-13(26)9-29-12-5-3-4-11(8-12)21-18-22-15(20-10-6-7-10)14-16(23-18)24-25-17(14)30(2,27)28/h3-5,8,10H,6-7,9H2,1-2H3,(H,19,26)(H3,20,21,22,23,24,25)
InChIKeyOOJOPNCDIBLECI-UHFFFAOYSA-N
XLogP1.20
TPSA150.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 51.20
H-Bond Donors ≤ 54
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-methylacetamide?
The IUPAC name of 2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N-methylacetamide (CID 24962944) is 2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N-methylacetamide is CNC(=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-methylacetamide?
The InChIKey is OOJOPNCDIBLECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O4S/c1-19-13(26)9-29-12-5-3-4-11(8-12)21-18-22-15(20-10-6-7-10)14-16(23-18)24-25-17(14)30(2,27)28/h3-5,8,10H,6-7,9H2,1-2H3,(H,19,26)(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-methylacetamide?
2-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N-methylacetamide has a molecular weight of 431.48 g/mol, XLogP of 1.20, 8 rotatable bonds, 4 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-methylacetamide is sourced from PubChem (CID 24962944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).