3-(1-aminoethenyl)-2-N-(2-ethyl-1H-phthalazin-6-yl)-5-fluoro-6-N-(2-methyl-1-thiophen-2-ylpropyl)pyridine-2,6-diamine

C25H29FN6S — CID 134187784

IUPAC3-(1-aminoethenyl)-2-N-(2-ethyl-1H-phthalazin-6-yl)-5-fluoro-6-N-(2-methyl-1-thiophen-2-ylpropyl)pyridine-2,6-diamine
SMILESC=C(N)c1cc(F)c(NC(c2cccs2)C(C)C)nc1Nc1ccc2c(c1)C=NN(CC)C2
InChIInChI=1S/C25H29FN6S/c1-5-32-14-17-8-9-19(11-18(17)13-28-32)29-24-20(16(4)27)12-21(26)25(31-24)30-23(15(2)3)22-7-6-10-33-22/h6-13,15,23H,4-5,14,27H2,1-3H3,(H2,29,30,31)
InChIKeyQEFYZCNEVTWYLO-UHFFFAOYSA-N
MW464.61 g/mol
LogP5.93
Rot. Bonds8

About 3-(1-aminoethenyl)-2-N-(2-ethyl-1H-phthalazin-6-yl)-5-fluoro-6-N-(2-methyl-1-thiophen-2-ylpropyl)pyridine-2,6-diamine

3-(1-aminoethenyl)-2-N-(2-ethyl-1H-phthalazin-6-yl)-5-fluoro-6-N-(2-methyl-1-thiophen-2-ylpropyl)pyridine-2,6-diamine (PubChem CID 134187784) has the molecular formula C25H29FN6S and a molecular weight of 464.61 g/mol. Its IUPAC name is 3-(1-aminoethenyl)-2-N-(2-ethyl-1H-phthalazin-6-yl)-5-fluoro-6-N-(2-methyl-1-thiophen-2-ylpropyl)pyridine-2,6-diamine.

Molecular Properties

Compound Name3-(1-aminoethenyl)-2-N-(2-ethyl-1H-phthalazin-6-yl)-5-fluoro-6-N-(2-methyl-1-thiophen-2-ylpropyl)pyridine-2,6-diamine
PubChem CID134187784
Molecular FormulaC25H29FN6S
Molecular Weight464.61 g/mol
Exact Mass464.22
IUPAC Name3-(1-aminoethenyl)-2-N-(2-ethyl-1H-phthalazin-6-yl)-5-fluoro-6-N-(2-methyl-1-thiophen-2-ylpropyl)pyridine-2,6-diamine
SMILESC=C(N)c1cc(F)c(NC(c2cccs2)C(C)C)nc1Nc1ccc2c(c1)C=NN(CC)C2
InChIInChI=1S/C25H29FN6S/c1-5-32-14-17-8-9-19(11-18(17)13-28-32)29-24-20(16(4)27)12-21(26)25(31-24)30-23(15(2)3)22-7-6-10-33-22/h6-13,15,23H,4-5,14,27H2,1-3H3,(H2,29,30,31)
InChIKeyQEFYZCNEVTWYLO-UHFFFAOYSA-N
XLogP5.93
TPSA78.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethenyl)-2-N-(2-ethyl-1H-phthalazin-6-yl)-5-fluoro-6-N-(2-methyl-1-thiophen-2-ylpropyl)pyridine-2,6-diamine?
The IUPAC name of 3-(1-aminoethenyl)-2-N-(2-ethyl-1H-phthalazin-6-yl)-5-fluoro-6-N-(2-methyl-1-thiophen-2-ylpropyl)pyridine-2,6-diamine (CID 134187784) is 3-(1-aminoethenyl)-2-N-(2-ethyl-1H-phthalazin-6-yl)-5-fluoro-6-N-(2-methyl-1-thiophen-2-ylpropyl)pyridine-2,6-diamine.
What is the SMILES notation for 3-(1-aminoethenyl)-2-N-(2-ethyl-1H-phthalazin-6-yl)-5-fluoro-6-N-(2-methyl-1-thiophen-2-ylpropyl)pyridine-2,6-diamine?
The canonical SMILES for 3-(1-aminoethenyl)-2-N-(2-ethyl-1H-phthalazin-6-yl)-5-fluoro-6-N-(2-methyl-1-thiophen-2-ylpropyl)pyridine-2,6-diamine is C=C(N)c1cc(F)c(NC(c2cccs2)C(C)C)nc1Nc1ccc2c(c1)C=NN(CC)C2.
What is the InChIKey of 3-(1-aminoethenyl)-2-N-(2-ethyl-1H-phthalazin-6-yl)-5-fluoro-6-N-(2-methyl-1-thiophen-2-ylpropyl)pyridine-2,6-diamine?
The InChIKey is QEFYZCNEVTWYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6S/c1-5-32-14-17-8-9-19(11-18(17)13-28-32)29-24-20(16(4)27)12-21(26)25(31-24)30-23(15(2)3)22-7-6-10-33-22/h6-13,15,23H,4-5,14,27H2,1-3H3,(H2,29,30,31).
What are the key properties of 3-(1-aminoethenyl)-2-N-(2-ethyl-1H-phthalazin-6-yl)-5-fluoro-6-N-(2-methyl-1-thiophen-2-ylpropyl)pyridine-2,6-diamine?
3-(1-aminoethenyl)-2-N-(2-ethyl-1H-phthalazin-6-yl)-5-fluoro-6-N-(2-methyl-1-thiophen-2-ylpropyl)pyridine-2,6-diamine has a molecular weight of 464.61 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethenyl)-2-N-(2-ethyl-1H-phthalazin-6-yl)-5-fluoro-6-N-(2-methyl-1-thiophen-2-ylpropyl)pyridine-2,6-diamine is sourced from PubChem (CID 134187784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).