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

C18H19N7O2S — CID 141496791

IUPACN-[3-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]benzenesulfonamide
SMILESNc1ncnc2c1c(C#CCNS(=O)(=O)c1ccccc1)nn2[C@@H]1CCNC1
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)/t13-/m1/s1
InChIKeyTXOAEWNWYKYDEM-CYBMUJFWSA-N
MW397.46 g/mol
LogP0.27
Rot. Bonds4

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

N-[3-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]benzenesulfonamide (PubChem CID 141496791) has the molecular formula C18H19N7O2S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[3-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]benzenesulfonamide
PubChem CID141496791
Molecular FormulaC18H19N7O2S
Molecular Weight397.46 g/mol
Exact Mass397.13
IUPAC NameN-[3-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]benzenesulfonamide
SMILESNc1ncnc2c1c(C#CCNS(=O)(=O)c1ccccc1)nn2[C@@H]1CCNC1
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)/t13-/m1/s1
InChIKeyTXOAEWNWYKYDEM-CYBMUJFWSA-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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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]benzenesulfonamide?
The IUPAC name of N-[3-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]benzenesulfonamide (CID 141496791) is N-[3-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]benzenesulfonamide?
The canonical SMILES for N-[3-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]benzenesulfonamide is Nc1ncnc2c1c(C#CCNS(=O)(=O)c1ccccc1)nn2[C@@H]1CCNC1.
What is the InChIKey of N-[3-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]benzenesulfonamide?
The InChIKey is TXOAEWNWYKYDEM-CYBMUJFWSA-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)/t13-/m1/s1.
What are the key properties of N-[3-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]benzenesulfonamide?
N-[3-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[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-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 141496791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).