2-(cyclopropylamino)-3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-5-carbonitrile

C22H21F2N7 — CID 90037467

IUPAC2-(cyclopropylamino)-3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-5-carbonitrile
SMILESN#Cc1nccc2nc(NC3CC3)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc12
InChIInChI=1S/C22H21F2N7/c23-15-2-1-14(17(24)11-15)13-30-7-9-31(10-8-30)22-21(27-16-3-4-16)28-18-5-6-26-19(12-25)20(18)29-22/h1-2,5-6,11,16H,3-4,7-10,13H2,(H,27,28)
InChIKeyYGXQCLYBXAYBFA-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.07
Rot. Bonds5

About 2-(cyclopropylamino)-3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-5-carbonitrile

2-(cyclopropylamino)-3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-5-carbonitrile (PubChem CID 90037467) has the molecular formula C22H21F2N7 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-5-carbonitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-5-carbonitrile
PubChem CID90037467
Molecular FormulaC22H21F2N7
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name2-(cyclopropylamino)-3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-5-carbonitrile
SMILESN#Cc1nccc2nc(NC3CC3)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc12
InChIInChI=1S/C22H21F2N7/c23-15-2-1-14(17(24)11-15)13-30-7-9-31(10-8-30)22-21(27-16-3-4-16)28-18-5-6-26-19(12-25)20(18)29-22/h1-2,5-6,11,16H,3-4,7-10,13H2,(H,27,28)
InChIKeyYGXQCLYBXAYBFA-UHFFFAOYSA-N
XLogP3.07
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-5-carbonitrile?
The IUPAC name of 2-(cyclopropylamino)-3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-5-carbonitrile (CID 90037467) is 2-(cyclopropylamino)-3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-5-carbonitrile.
What is the SMILES notation for 2-(cyclopropylamino)-3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-5-carbonitrile?
The canonical SMILES for 2-(cyclopropylamino)-3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-5-carbonitrile is N#Cc1nccc2nc(NC3CC3)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc12.
What is the InChIKey of 2-(cyclopropylamino)-3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-5-carbonitrile?
The InChIKey is YGXQCLYBXAYBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7/c23-15-2-1-14(17(24)11-15)13-30-7-9-31(10-8-30)22-21(27-16-3-4-16)28-18-5-6-26-19(12-25)20(18)29-22/h1-2,5-6,11,16H,3-4,7-10,13H2,(H,27,28).
What are the key properties of 2-(cyclopropylamino)-3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-5-carbonitrile?
2-(cyclopropylamino)-3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-5-carbonitrile has a molecular weight of 421.46 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-5-carbonitrile is sourced from PubChem (CID 90037467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).