3-[amino(quinolin-6-ylmethyl)amino]-5-[4-[[methyl(2,2,2-trifluoroethoxy)phosphoryl]methyl]phenyl]pyrazin-2-amine

C24H24F3N6O2P — CID 175621647

IUPAC3-[amino(quinolin-6-ylmethyl)amino]-5-[4-[[methyl(2,2,2-trifluoroethoxy)phosphoryl]methyl]phenyl]pyrazin-2-amine
SMILESCP(=O)(Cc1ccc(-c2cnc(N)c(N(N)Cc3ccc4ncccc4c3)n2)cc1)OCC(F)(F)F
InChIInChI=1S/C24H24F3N6O2P/c1-36(34,35-15-24(25,26)27)14-16-4-7-18(8-5-16)21-12-31-22(28)23(32-21)33(29)13-17-6-9-20-19(11-17)3-2-10-30-20/h2-12H,13-15,29H2,1H3,(H2,28,31)
InChIKeyDPTVVPXZORYLHR-UHFFFAOYSA-N
MW516.46 g/mol
LogP5.14
Rot. Bonds8

About 3-[amino(quinolin-6-ylmethyl)amino]-5-[4-[[methyl(2,2,2-trifluoroethoxy)phosphoryl]methyl]phenyl]pyrazin-2-amine

3-[amino(quinolin-6-ylmethyl)amino]-5-[4-[[methyl(2,2,2-trifluoroethoxy)phosphoryl]methyl]phenyl]pyrazin-2-amine (PubChem CID 175621647) has the molecular formula C24H24F3N6O2P and a molecular weight of 516.46 g/mol. Its IUPAC name is 3-[amino(quinolin-6-ylmethyl)amino]-5-[4-[[methyl(2,2,2-trifluoroethoxy)phosphoryl]methyl]phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[amino(quinolin-6-ylmethyl)amino]-5-[4-[[methyl(2,2,2-trifluoroethoxy)phosphoryl]methyl]phenyl]pyrazin-2-amine
PubChem CID175621647
Molecular FormulaC24H24F3N6O2P
Molecular Weight516.46 g/mol
Exact Mass516.17
IUPAC Name3-[amino(quinolin-6-ylmethyl)amino]-5-[4-[[methyl(2,2,2-trifluoroethoxy)phosphoryl]methyl]phenyl]pyrazin-2-amine
SMILESCP(=O)(Cc1ccc(-c2cnc(N)c(N(N)Cc3ccc4ncccc4c3)n2)cc1)OCC(F)(F)F
InChIInChI=1S/C24H24F3N6O2P/c1-36(34,35-15-24(25,26)27)14-16-4-7-18(8-5-16)21-12-31-22(28)23(32-21)33(29)13-17-6-9-20-19(11-17)3-2-10-30-20/h2-12H,13-15,29H2,1H3,(H2,28,31)
InChIKeyDPTVVPXZORYLHR-UHFFFAOYSA-N
XLogP5.14
TPSA120.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.46
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[amino(quinolin-6-ylmethyl)amino]-5-[4-[[methyl(2,2,2-trifluoroethoxy)phosphoryl]methyl]phenyl]pyrazin-2-amine?
The IUPAC name of 3-[amino(quinolin-6-ylmethyl)amino]-5-[4-[[methyl(2,2,2-trifluoroethoxy)phosphoryl]methyl]phenyl]pyrazin-2-amine (CID 175621647) is 3-[amino(quinolin-6-ylmethyl)amino]-5-[4-[[methyl(2,2,2-trifluoroethoxy)phosphoryl]methyl]phenyl]pyrazin-2-amine.
What is the SMILES notation for 3-[amino(quinolin-6-ylmethyl)amino]-5-[4-[[methyl(2,2,2-trifluoroethoxy)phosphoryl]methyl]phenyl]pyrazin-2-amine?
The canonical SMILES for 3-[amino(quinolin-6-ylmethyl)amino]-5-[4-[[methyl(2,2,2-trifluoroethoxy)phosphoryl]methyl]phenyl]pyrazin-2-amine is CP(=O)(Cc1ccc(-c2cnc(N)c(N(N)Cc3ccc4ncccc4c3)n2)cc1)OCC(F)(F)F.
What is the InChIKey of 3-[amino(quinolin-6-ylmethyl)amino]-5-[4-[[methyl(2,2,2-trifluoroethoxy)phosphoryl]methyl]phenyl]pyrazin-2-amine?
The InChIKey is DPTVVPXZORYLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N6O2P/c1-36(34,35-15-24(25,26)27)14-16-4-7-18(8-5-16)21-12-31-22(28)23(32-21)33(29)13-17-6-9-20-19(11-17)3-2-10-30-20/h2-12H,13-15,29H2,1H3,(H2,28,31).
What are the key properties of 3-[amino(quinolin-6-ylmethyl)amino]-5-[4-[[methyl(2,2,2-trifluoroethoxy)phosphoryl]methyl]phenyl]pyrazin-2-amine?
3-[amino(quinolin-6-ylmethyl)amino]-5-[4-[[methyl(2,2,2-trifluoroethoxy)phosphoryl]methyl]phenyl]pyrazin-2-amine has a molecular weight of 516.46 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(quinolin-6-ylmethyl)amino]-5-[4-[[methyl(2,2,2-trifluoroethoxy)phosphoryl]methyl]phenyl]pyrazin-2-amine is sourced from PubChem (CID 175621647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).