3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-(oxetan-3-yl)pyrido[3,4-b]pyrazin-2-amine

C22H24F2N6O — CID 118310187

IUPAC3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-(oxetan-3-yl)pyrido[3,4-b]pyrazin-2-amine
SMILESCc1cc2nc(NC3COC3)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2cn1
InChIInChI=1S/C22H24F2N6O/c1-14-8-19-20(10-25-14)28-22(21(27-19)26-17-12-31-13-17)30-6-4-29(5-7-30)11-15-2-3-16(23)9-18(15)24/h2-3,8-10,17H,4-7,11-13H2,1H3,(H,26,27)
InChIKeyPCEDCXBIIDNJOX-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.74
Rot. Bonds5

About 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-(oxetan-3-yl)pyrido[3,4-b]pyrazin-2-amine

3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-(oxetan-3-yl)pyrido[3,4-b]pyrazin-2-amine (PubChem CID 118310187) has the molecular formula C22H24F2N6O and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-(oxetan-3-yl)pyrido[3,4-b]pyrazin-2-amine.

Molecular Properties

Compound Name3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-(oxetan-3-yl)pyrido[3,4-b]pyrazin-2-amine
PubChem CID118310187
Molecular FormulaC22H24F2N6O
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC Name3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-(oxetan-3-yl)pyrido[3,4-b]pyrazin-2-amine
SMILESCc1cc2nc(NC3COC3)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2cn1
InChIInChI=1S/C22H24F2N6O/c1-14-8-19-20(10-25-14)28-22(21(27-19)26-17-12-31-13-17)30-6-4-29(5-7-30)11-15-2-3-16(23)9-18(15)24/h2-3,8-10,17H,4-7,11-13H2,1H3,(H,26,27)
InChIKeyPCEDCXBIIDNJOX-UHFFFAOYSA-N
XLogP2.74
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-(oxetan-3-yl)pyrido[3,4-b]pyrazin-2-amine?
The IUPAC name of 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-(oxetan-3-yl)pyrido[3,4-b]pyrazin-2-amine (CID 118310187) is 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-(oxetan-3-yl)pyrido[3,4-b]pyrazin-2-amine.
What is the SMILES notation for 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-(oxetan-3-yl)pyrido[3,4-b]pyrazin-2-amine?
The canonical SMILES for 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-(oxetan-3-yl)pyrido[3,4-b]pyrazin-2-amine is Cc1cc2nc(NC3COC3)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2cn1.
What is the InChIKey of 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-(oxetan-3-yl)pyrido[3,4-b]pyrazin-2-amine?
The InChIKey is PCEDCXBIIDNJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O/c1-14-8-19-20(10-25-14)28-22(21(27-19)26-17-12-31-13-17)30-6-4-29(5-7-30)11-15-2-3-16(23)9-18(15)24/h2-3,8-10,17H,4-7,11-13H2,1H3,(H,26,27).
What are the key properties of 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-(oxetan-3-yl)pyrido[3,4-b]pyrazin-2-amine?
3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-(oxetan-3-yl)pyrido[3,4-b]pyrazin-2-amine has a molecular weight of 426.47 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-(oxetan-3-yl)pyrido[3,4-b]pyrazin-2-amine is sourced from PubChem (CID 118310187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).