3-N-[difluoro(quinolin-6-yl)methyl]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]pyrazine-2,3-diamine

C24H24F2N5O2P — CID 175621855

IUPAC3-N-[difluoro(quinolin-6-yl)methyl]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]pyrazine-2,3-diamine
SMILESCCOP(C)(=O)Cc1ccc(-c2cnc(N)c(NC(F)(F)c3ccc4ncccc4c3)n2)cc1
InChIInChI=1S/C24H24F2N5O2P/c1-3-33-34(2,32)15-16-6-8-17(9-7-16)21-14-29-22(27)23(30-21)31-24(25,26)19-10-11-20-18(13-19)5-4-12-28-20/h4-14H,3,15H2,1-2H3,(H2,27,29)(H,30,31)
InChIKeyZFDVUGABNVQRCC-UHFFFAOYSA-N
MW483.46 g/mol
LogP5.88
Rot. Bonds8

About 3-N-[difluoro(quinolin-6-yl)methyl]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]pyrazine-2,3-diamine

3-N-[difluoro(quinolin-6-yl)methyl]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]pyrazine-2,3-diamine (PubChem CID 175621855) has the molecular formula C24H24F2N5O2P and a molecular weight of 483.46 g/mol. Its IUPAC name is 3-N-[difluoro(quinolin-6-yl)methyl]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]pyrazine-2,3-diamine.

Molecular Properties

Compound Name3-N-[difluoro(quinolin-6-yl)methyl]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]pyrazine-2,3-diamine
PubChem CID175621855
Molecular FormulaC24H24F2N5O2P
Molecular Weight483.46 g/mol
Exact Mass483.16
IUPAC Name3-N-[difluoro(quinolin-6-yl)methyl]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]pyrazine-2,3-diamine
SMILESCCOP(C)(=O)Cc1ccc(-c2cnc(N)c(NC(F)(F)c3ccc4ncccc4c3)n2)cc1
InChIInChI=1S/C24H24F2N5O2P/c1-3-33-34(2,32)15-16-6-8-17(9-7-16)21-14-29-22(27)23(30-21)31-24(25,26)19-10-11-20-18(13-19)5-4-12-28-20/h4-14H,3,15H2,1-2H3,(H2,27,29)(H,30,31)
InChIKeyZFDVUGABNVQRCC-UHFFFAOYSA-N
XLogP5.88
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.46
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[difluoro(quinolin-6-yl)methyl]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]pyrazine-2,3-diamine?
The IUPAC name of 3-N-[difluoro(quinolin-6-yl)methyl]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]pyrazine-2,3-diamine (CID 175621855) is 3-N-[difluoro(quinolin-6-yl)methyl]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]pyrazine-2,3-diamine.
What is the SMILES notation for 3-N-[difluoro(quinolin-6-yl)methyl]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]pyrazine-2,3-diamine?
The canonical SMILES for 3-N-[difluoro(quinolin-6-yl)methyl]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]pyrazine-2,3-diamine is CCOP(C)(=O)Cc1ccc(-c2cnc(N)c(NC(F)(F)c3ccc4ncccc4c3)n2)cc1.
What is the InChIKey of 3-N-[difluoro(quinolin-6-yl)methyl]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]pyrazine-2,3-diamine?
The InChIKey is ZFDVUGABNVQRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N5O2P/c1-3-33-34(2,32)15-16-6-8-17(9-7-16)21-14-29-22(27)23(30-21)31-24(25,26)19-10-11-20-18(13-19)5-4-12-28-20/h4-14H,3,15H2,1-2H3,(H2,27,29)(H,30,31).
What are the key properties of 3-N-[difluoro(quinolin-6-yl)methyl]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]pyrazine-2,3-diamine?
3-N-[difluoro(quinolin-6-yl)methyl]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]pyrazine-2,3-diamine has a molecular weight of 483.46 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[difluoro(quinolin-6-yl)methyl]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]pyrazine-2,3-diamine is sourced from PubChem (CID 175621855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).