N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]prop-2-ene-1-sulfonamide

C13H17N5O2S — CID 175807806

IUPACN-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]prop-2-ene-1-sulfonamide
SMILESC=CCS(=O)(=O)NC1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C13H17N5O2S/c1-2-7-21(19,20)17-10-4-6-18(8-10)13-11-3-5-14-12(11)15-9-16-13/h2-3,5,9-10,17H,1,4,6-8H2,(H,14,15,16)
InChIKeyUNNYZYLQHFLABF-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.64
Rot. Bonds5

About N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]prop-2-ene-1-sulfonamide

N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]prop-2-ene-1-sulfonamide (PubChem CID 175807806) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]prop-2-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]prop-2-ene-1-sulfonamide
PubChem CID175807806
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC NameN-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]prop-2-ene-1-sulfonamide
SMILESC=CCS(=O)(=O)NC1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C13H17N5O2S/c1-2-7-21(19,20)17-10-4-6-18(8-10)13-11-3-5-14-12(11)15-9-16-13/h2-3,5,9-10,17H,1,4,6-8H2,(H,14,15,16)
InChIKeyUNNYZYLQHFLABF-UHFFFAOYSA-N
XLogP0.64
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine
CID 172903181
N-cyclopropyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 141448653
4-(4-cyclopropylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 155974317
4-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167838700
3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1H-imidazol-2-one
CID 174680205
N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethenamine;hydrochloride
CID 166509639
N-(4-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 99773777
N-methyl-N-prop-2-ynyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 123829826
N-methyl-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]cyclopropanesulfonamide
CID 154582611
4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 138000891
4-(4-methylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 110873280

Frequently Asked Questions

What is the IUPAC name of N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]prop-2-ene-1-sulfonamide?
The IUPAC name of N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]prop-2-ene-1-sulfonamide (CID 175807806) is N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]prop-2-ene-1-sulfonamide.
What is the SMILES notation for N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]prop-2-ene-1-sulfonamide?
The canonical SMILES for N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]prop-2-ene-1-sulfonamide is C=CCS(=O)(=O)NC1CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]prop-2-ene-1-sulfonamide?
The InChIKey is UNNYZYLQHFLABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-2-7-21(19,20)17-10-4-6-18(8-10)13-11-3-5-14-12(11)15-9-16-13/h2-3,5,9-10,17H,1,4,6-8H2,(H,14,15,16).
What are the key properties of N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]prop-2-ene-1-sulfonamide?
N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]prop-2-ene-1-sulfonamide has a molecular weight of 307.38 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]prop-2-ene-1-sulfonamide is sourced from PubChem (CID 175807806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).