5-[prop-2-ynyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile

C18H16N8 — CID 56848518

IUPAC5-[prop-2-ynyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESC#CCN(c1cnc(C#N)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C18H16N8/c1-2-6-26(16-10-21-13(8-19)9-22-16)14-4-7-25(11-14)18-15-3-5-20-17(15)23-12-24-18/h1,3,5,9-10,12,14H,4,6-7,11H2,(H,20,23,24)/t14-/m1/s1
InChIKeyQFVFBDHUEIJIBO-CQSZACIVSA-N
MW344.38 g/mol
LogP1.34
Rot. Bonds4

About 5-[prop-2-ynyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile

5-[prop-2-ynyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 56848518) has the molecular formula C18H16N8 and a molecular weight of 344.38 g/mol. Its IUPAC name is 5-[prop-2-ynyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[prop-2-ynyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID56848518
Molecular FormulaC18H16N8
Molecular Weight344.38 g/mol
Exact Mass344.15
IUPAC Name5-[prop-2-ynyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESC#CCN(c1cnc(C#N)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C18H16N8/c1-2-6-26(16-10-21-13(8-19)9-22-16)14-4-7-25(11-14)18-15-3-5-20-17(15)23-12-24-18/h1,3,5,9-10,12,14H,4,6-7,11H2,(H,20,23,24)/t14-/m1/s1
InChIKeyQFVFBDHUEIJIBO-CQSZACIVSA-N
XLogP1.34
TPSA97.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-[prop-2-ynyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[prop-2-ynyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile (CID 56848518) is 5-[prop-2-ynyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[prop-2-ynyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[prop-2-ynyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile is C#CCN(c1cnc(C#N)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 5-[prop-2-ynyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is QFVFBDHUEIJIBO-CQSZACIVSA-N. The full InChI is InChI=1S/C18H16N8/c1-2-6-26(16-10-21-13(8-19)9-22-16)14-4-7-25(11-14)18-15-3-5-20-17(15)23-12-24-18/h1,3,5,9-10,12,14H,4,6-7,11H2,(H,20,23,24)/t14-/m1/s1.
What are the key properties of 5-[prop-2-ynyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile?
5-[prop-2-ynyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 344.38 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[prop-2-ynyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 56848518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).