5-[[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile

C13H14N8 — CID 42610637

IUPAC5-[[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(Nc2cc(N[C@H]3CCNC3)ncn2)cn1
InChIInChI=1S/C13H14N8/c14-4-10-6-17-13(7-16-10)21-12-3-11(18-8-19-12)20-9-1-2-15-5-9/h3,6-9,15H,1-2,5H2,(H2,17,18,19,20,21)/t9-/m0/s1
InChIKeyLEOXZUBWDFUZCF-VIFPVBQESA-N
MW282.31 g/mol
LogP0.66
Rot. Bonds4

About 5-[[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile

5-[[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile (PubChem CID 42610637) has the molecular formula C13H14N8 and a molecular weight of 282.31 g/mol. Its IUPAC name is 5-[[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile
PubChem CID42610637
Molecular FormulaC13H14N8
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name5-[[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(Nc2cc(N[C@H]3CCNC3)ncn2)cn1
InChIInChI=1S/C13H14N8/c14-4-10-6-17-13(7-16-10)21-12-3-11(18-8-19-12)20-9-1-2-15-5-9/h3,6-9,15H,1-2,5H2,(H2,17,18,19,20,21)/t9-/m0/s1
InChIKeyLEOXZUBWDFUZCF-VIFPVBQESA-N
XLogP0.66
TPSA111.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile (CID 42610637) is 5-[[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile is N#Cc1cnc(Nc2cc(N[C@H]3CCNC3)ncn2)cn1.
What is the InChIKey of 5-[[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is LEOXZUBWDFUZCF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N8/c14-4-10-6-17-13(7-16-10)21-12-3-11(18-8-19-12)20-9-1-2-15-5-9/h3,6-9,15H,1-2,5H2,(H2,17,18,19,20,21)/t9-/m0/s1.
What are the key properties of 5-[[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile?
5-[[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 282.31 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 42610637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).