N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethenesulfonamide

C16H18N6O2S — CID 54756018

IUPACN-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1
InChIInChI=1S/C16H18N6O2S/c1-4-25(23,24)21-12-7-5-11(6-8-12)14-13-15(17)18-9-19-16(13)22(20-14)10(2)3/h4-10,21H,1H2,2-3H3,(H2,17,18,19)
InChIKeyNUNLLEDHQYKULH-UHFFFAOYSA-N
MW358.43 g/mol
LogP2.54
Rot. Bonds5

About N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethenesulfonamide

N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethenesulfonamide (PubChem CID 54756018) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethenesulfonamide
PubChem CID54756018
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC NameN-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1
InChIInChI=1S/C16H18N6O2S/c1-4-25(23,24)21-12-7-5-11(6-8-12)14-13-15(17)18-9-19-16(13)22(20-14)10(2)3/h4-10,21H,1H2,2-3H3,(H2,17,18,19)
InChIKeyNUNLLEDHQYKULH-UHFFFAOYSA-N
XLogP2.54
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethenesulfonamide?
The IUPAC name of N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethenesulfonamide (CID 54756018) is N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethenesulfonamide.
What is the SMILES notation for N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethenesulfonamide?
The canonical SMILES for N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethenesulfonamide is C=CS(=O)(=O)Nc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1.
What is the InChIKey of N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethenesulfonamide?
The InChIKey is NUNLLEDHQYKULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S/c1-4-25(23,24)21-12-7-5-11(6-8-12)14-13-15(17)18-9-19-16(13)22(20-14)10(2)3/h4-10,21H,1H2,2-3H3,(H2,17,18,19).
What are the key properties of N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethenesulfonamide?
N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethenesulfonamide has a molecular weight of 358.43 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethenesulfonamide is sourced from PubChem (CID 54756018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).