2-N-ethyl-4-N-[1-(4-fluorophenyl)ethyl]-2-N-[2-(methylamino)ethyl]-6-N-(1H-pyrazol-5-yl)-1,3,5-triazine-2,4,6-triamine

C19H26FN9 — CID 70913258

IUPAC2-N-ethyl-4-N-[1-(4-fluorophenyl)ethyl]-2-N-[2-(methylamino)ethyl]-6-N-(1H-pyrazol-5-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CCNC)c1nc(Nc2ccn[nH]2)nc(NC(C)c2ccc(F)cc2)n1
InChIInChI=1S/C19H26FN9/c1-4-29(12-11-21-3)19-26-17(23-13(2)14-5-7-15(20)8-6-14)25-18(27-19)24-16-9-10-22-28-16/h5-10,13,21H,4,11-12H2,1-3H3,(H3,22,23,24,25,26,27,28)
InChIKeyDKNXKNSUIXYETK-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.70
Rot. Bonds10

About 2-N-ethyl-4-N-[1-(4-fluorophenyl)ethyl]-2-N-[2-(methylamino)ethyl]-6-N-(1H-pyrazol-5-yl)-1,3,5-triazine-2,4,6-triamine

2-N-ethyl-4-N-[1-(4-fluorophenyl)ethyl]-2-N-[2-(methylamino)ethyl]-6-N-(1H-pyrazol-5-yl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 70913258) has the molecular formula C19H26FN9 and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-N-ethyl-4-N-[1-(4-fluorophenyl)ethyl]-2-N-[2-(methylamino)ethyl]-6-N-(1H-pyrazol-5-yl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-ethyl-4-N-[1-(4-fluorophenyl)ethyl]-2-N-[2-(methylamino)ethyl]-6-N-(1H-pyrazol-5-yl)-1,3,5-triazine-2,4,6-triamine
PubChem CID70913258
Molecular FormulaC19H26FN9
Molecular Weight399.48 g/mol
Exact Mass399.23
IUPAC Name2-N-ethyl-4-N-[1-(4-fluorophenyl)ethyl]-2-N-[2-(methylamino)ethyl]-6-N-(1H-pyrazol-5-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CCNC)c1nc(Nc2ccn[nH]2)nc(NC(C)c2ccc(F)cc2)n1
InChIInChI=1S/C19H26FN9/c1-4-29(12-11-21-3)19-26-17(23-13(2)14-5-7-15(20)8-6-14)25-18(27-19)24-16-9-10-22-28-16/h5-10,13,21H,4,11-12H2,1-3H3,(H3,22,23,24,25,26,27,28)
InChIKeyDKNXKNSUIXYETK-UHFFFAOYSA-N
XLogP2.70
TPSA106.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-N-ethyl-4-N-[1-(4-fluorophenyl)ethyl]-2-N-[2-(methylamino)ethyl]-6-N-(1H-pyrazol-5-yl)-1,3,5-triazine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-4-N-[1-(4-fluorophenyl)ethyl]-2-N-[2-(methylamino)ethyl]-6-N-(1H-pyrazol-5-yl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-ethyl-4-N-[1-(4-fluorophenyl)ethyl]-2-N-[2-(methylamino)ethyl]-6-N-(1H-pyrazol-5-yl)-1,3,5-triazine-2,4,6-triamine (CID 70913258) is 2-N-ethyl-4-N-[1-(4-fluorophenyl)ethyl]-2-N-[2-(methylamino)ethyl]-6-N-(1H-pyrazol-5-yl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-ethyl-4-N-[1-(4-fluorophenyl)ethyl]-2-N-[2-(methylamino)ethyl]-6-N-(1H-pyrazol-5-yl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-ethyl-4-N-[1-(4-fluorophenyl)ethyl]-2-N-[2-(methylamino)ethyl]-6-N-(1H-pyrazol-5-yl)-1,3,5-triazine-2,4,6-triamine is CCN(CCNC)c1nc(Nc2ccn[nH]2)nc(NC(C)c2ccc(F)cc2)n1.
What is the InChIKey of 2-N-ethyl-4-N-[1-(4-fluorophenyl)ethyl]-2-N-[2-(methylamino)ethyl]-6-N-(1H-pyrazol-5-yl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is DKNXKNSUIXYETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN9/c1-4-29(12-11-21-3)19-26-17(23-13(2)14-5-7-15(20)8-6-14)25-18(27-19)24-16-9-10-22-28-16/h5-10,13,21H,4,11-12H2,1-3H3,(H3,22,23,24,25,26,27,28).
What are the key properties of 2-N-ethyl-4-N-[1-(4-fluorophenyl)ethyl]-2-N-[2-(methylamino)ethyl]-6-N-(1H-pyrazol-5-yl)-1,3,5-triazine-2,4,6-triamine?
2-N-ethyl-4-N-[1-(4-fluorophenyl)ethyl]-2-N-[2-(methylamino)ethyl]-6-N-(1H-pyrazol-5-yl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 399.48 g/mol, XLogP of 2.70, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-4-N-[1-(4-fluorophenyl)ethyl]-2-N-[2-(methylamino)ethyl]-6-N-(1H-pyrazol-5-yl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 70913258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).