N-[3-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]benzenesulfonamide

C18H19N7O2S — CID 175019983

IUPACN-[3-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]benzenesulfonamide
SMILESNc1ncnc2c1c(C#CCNS(=O)(=O)c1ccccc1)nn2C1CCNC1
InChIInChI=1S/C18H19N7O2S/c19-17-16-15(7-4-9-23-28(26,27)14-5-2-1-3-6-14)24-25(13-8-10-20-11-13)18(16)22-12-21-17/h1-3,5-6,12-13,20,23H,8-11H2,(H2,19,21,22)
InChIKeyTXOAEWNWYKYDEM-UHFFFAOYSA-N
MW397.46 g/mol
LogP0.27
Rot. Bonds4

About N-[3-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]benzenesulfonamide

N-[3-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]benzenesulfonamide (PubChem CID 175019983) has the molecular formula C18H19N7O2S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[3-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]benzenesulfonamide
PubChem CID175019983
Molecular FormulaC18H19N7O2S
Molecular Weight397.46 g/mol
Exact Mass397.13
IUPAC NameN-[3-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]benzenesulfonamide
SMILESNc1ncnc2c1c(C#CCNS(=O)(=O)c1ccccc1)nn2C1CCNC1
InChIInChI=1S/C18H19N7O2S/c19-17-16-15(7-4-9-23-28(26,27)14-5-2-1-3-6-14)24-25(13-8-10-20-11-13)18(16)22-12-21-17/h1-3,5-6,12-13,20,23H,8-11H2,(H2,19,21,22)
InChIKeyTXOAEWNWYKYDEM-UHFFFAOYSA-N
XLogP0.27
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]benzenesulfonamide
CID 141496791
N-[3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]-4-methoxybenzenesulfonamide
CID 141496664
3-ethyl-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 123186043
N-[3-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]cyclopropanesulfonamide
CID 175019262
3-methyl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 144611389
ethane;3-methyl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 144611388
3-[(3,5-dimethoxyphenoxy)methyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 175458787
3-bromo-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 126509833
1-(azetidin-3-yl)-3-phenoxypyrazolo[3,4-d]pyrimidin-4-amine
CID 59633757
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]benzenesulfonamide
CID 59981390
4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2,3-dihydro-1,3-thiazol-2-yl)benzamide
CID 118699747
[4-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(2-fluorophenyl)methanone
CID 121471931

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]benzenesulfonamide?
The IUPAC name of N-[3-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]benzenesulfonamide (CID 175019983) is N-[3-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]benzenesulfonamide?
The canonical SMILES for N-[3-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]benzenesulfonamide is Nc1ncnc2c1c(C#CCNS(=O)(=O)c1ccccc1)nn2C1CCNC1.
What is the InChIKey of N-[3-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]benzenesulfonamide?
The InChIKey is TXOAEWNWYKYDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2S/c19-17-16-15(7-4-9-23-28(26,27)14-5-2-1-3-6-14)24-25(13-8-10-20-11-13)18(16)22-12-21-17/h1-3,5-6,12-13,20,23H,8-11H2,(H2,19,21,22).
What are the key properties of N-[3-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]benzenesulfonamide?
N-[3-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]benzenesulfonamide has a molecular weight of 397.46 g/mol, XLogP of 0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)prop-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 175019983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).