3-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile

C15H14FN9 — CID 25171665

IUPAC3-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile
SMILESCc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1
InChIInChI=1S/C15H14FN9/c1-8-3-12(25-24-8)22-13-7-18-11(4-17)15(23-13)21-9(2)14-19-5-10(16)6-20-14/h3,5-7,9H,1-2H3,(H3,21,22,23,24,25)/t9-/m0/s1
InChIKeyPIRRYRRDDTYFPP-VIFPVBQESA-N
MW339.34 g/mol
LogP2.23
Rot. Bonds5

About 3-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile

3-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile (PubChem CID 25171665) has the molecular formula C15H14FN9 and a molecular weight of 339.34 g/mol. Its IUPAC name is 3-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile
PubChem CID25171665
Molecular FormulaC15H14FN9
Molecular Weight339.34 g/mol
Exact Mass339.14
IUPAC Name3-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile
SMILESCc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1
InChIInChI=1S/C15H14FN9/c1-8-3-12(25-24-8)22-13-7-18-11(4-17)15(23-13)21-9(2)14-19-5-10(16)6-20-14/h3,5-7,9H,1-2H3,(H3,21,22,23,24,25)/t9-/m0/s1
InChIKeyPIRRYRRDDTYFPP-VIFPVBQESA-N
XLogP2.23
TPSA128.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile (CID 25171665) is 3-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile is Cc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1.
What is the InChIKey of 3-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile?
The InChIKey is PIRRYRRDDTYFPP-VIFPVBQESA-N. The full InChI is InChI=1S/C15H14FN9/c1-8-3-12(25-24-8)22-13-7-18-11(4-17)15(23-13)21-9(2)14-19-5-10(16)6-20-14/h3,5-7,9H,1-2H3,(H3,21,22,23,24,25)/t9-/m0/s1.
What are the key properties of 3-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile?
3-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile has a molecular weight of 339.34 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 25171665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).