3-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]sulfonylbenzonitrile

C17H16N6O2S — CID 134537037

IUPAC3-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CC[C@@H](Nc3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C17H16N6O2S/c18-9-12-2-1-3-14(8-12)26(24,25)23-7-5-13(10-23)22-17-15-4-6-19-16(15)20-11-21-17/h1-4,6,8,11,13H,5,7,10H2,(H2,19,20,21,22)/t13-/m1/s1
InChIKeyMCKHNESRNJHRCO-CYBMUJFWSA-N
MW368.42 g/mol
LogP1.70
Rot. Bonds4

About 3-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]sulfonylbenzonitrile

3-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 134537037) has the molecular formula C17H16N6O2S and a molecular weight of 368.42 g/mol. Its IUPAC name is 3-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID134537037
Molecular FormulaC17H16N6O2S
Molecular Weight368.42 g/mol
Exact Mass368.11
IUPAC Name3-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CC[C@@H](Nc3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C17H16N6O2S/c18-9-12-2-1-3-14(8-12)26(24,25)23-7-5-13(10-23)22-17-15-4-6-19-16(15)20-11-21-17/h1-4,6,8,11,13H,5,7,10H2,(H2,19,20,21,22)/t13-/m1/s1
InChIKeyMCKHNESRNJHRCO-CYBMUJFWSA-N
XLogP1.70
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]sulfonylbenzonitrile (CID 134537037) is 3-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)N2CC[C@@H](Nc3ncnc4[nH]ccc34)C2)c1.
What is the InChIKey of 3-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is MCKHNESRNJHRCO-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H16N6O2S/c18-9-12-2-1-3-14(8-12)26(24,25)23-7-5-13(10-23)22-17-15-4-6-19-16(15)20-11-21-17/h1-4,6,8,11,13H,5,7,10H2,(H2,19,20,21,22)/t13-/m1/s1.
What are the key properties of 3-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]sulfonylbenzonitrile?
3-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 368.42 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 134537037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).