2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-[(E)-2-(3-fluorophenyl)ethenyl]-4-N-(pyridin-4-ylmethyl)-1,3,5-triazine-2,4-diamine

C24H22FN7 — CID 159401640

IUPAC2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-[(E)-2-(3-fluorophenyl)ethenyl]-4-N-(pyridin-4-ylmethyl)-1,3,5-triazine-2,4-diamine
SMILESFc1cccc(/C=C/c2nc(NCc3ccncc3)nc(NC3=NCC(C4CC4)=C3)n2)c1
InChIInChI=1S/C24H22FN7/c25-20-3-1-2-16(12-20)4-7-21-29-23(28-14-17-8-10-26-11-9-17)32-24(30-21)31-22-13-19(15-27-22)18-5-6-18/h1-4,7-13,18H,5-6,14-15H2,(H2,27,28,29,30,31,32)/b7-4+
InChIKeyOGYAAUGTIRSNGT-QPJJXVBHSA-N
MW427.49 g/mol
LogP4.35
Rot. Bonds7

About 2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-[(E)-2-(3-fluorophenyl)ethenyl]-4-N-(pyridin-4-ylmethyl)-1,3,5-triazine-2,4-diamine

2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-[(E)-2-(3-fluorophenyl)ethenyl]-4-N-(pyridin-4-ylmethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 159401640) has the molecular formula C24H22FN7 and a molecular weight of 427.49 g/mol. Its IUPAC name is 2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-[(E)-2-(3-fluorophenyl)ethenyl]-4-N-(pyridin-4-ylmethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-[(E)-2-(3-fluorophenyl)ethenyl]-4-N-(pyridin-4-ylmethyl)-1,3,5-triazine-2,4-diamine
PubChem CID159401640
Molecular FormulaC24H22FN7
Molecular Weight427.49 g/mol
Exact Mass427.19
IUPAC Name2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-[(E)-2-(3-fluorophenyl)ethenyl]-4-N-(pyridin-4-ylmethyl)-1,3,5-triazine-2,4-diamine
SMILESFc1cccc(/C=C/c2nc(NCc3ccncc3)nc(NC3=NCC(C4CC4)=C3)n2)c1
InChIInChI=1S/C24H22FN7/c25-20-3-1-2-16(12-20)4-7-21-29-23(28-14-17-8-10-26-11-9-17)32-24(30-21)31-22-13-19(15-27-22)18-5-6-18/h1-4,7-13,18H,5-6,14-15H2,(H2,27,28,29,30,31,32)/b7-4+
InChIKeyOGYAAUGTIRSNGT-QPJJXVBHSA-N
XLogP4.35
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-[(E)-2-(3-fluorophenyl)ethenyl]-4-N-(pyridin-4-ylmethyl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-[(E)-2-(3-fluorophenyl)ethenyl]-4-N-(pyridin-4-ylmethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-[(E)-2-(3-fluorophenyl)ethenyl]-4-N-(pyridin-4-ylmethyl)-1,3,5-triazine-2,4-diamine (CID 159401640) is 2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-[(E)-2-(3-fluorophenyl)ethenyl]-4-N-(pyridin-4-ylmethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-[(E)-2-(3-fluorophenyl)ethenyl]-4-N-(pyridin-4-ylmethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-[(E)-2-(3-fluorophenyl)ethenyl]-4-N-(pyridin-4-ylmethyl)-1,3,5-triazine-2,4-diamine is Fc1cccc(/C=C/c2nc(NCc3ccncc3)nc(NC3=NCC(C4CC4)=C3)n2)c1.
What is the InChIKey of 2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-[(E)-2-(3-fluorophenyl)ethenyl]-4-N-(pyridin-4-ylmethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is OGYAAUGTIRSNGT-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H22FN7/c25-20-3-1-2-16(12-20)4-7-21-29-23(28-14-17-8-10-26-11-9-17)32-24(30-21)31-22-13-19(15-27-22)18-5-6-18/h1-4,7-13,18H,5-6,14-15H2,(H2,27,28,29,30,31,32)/b7-4+.
What are the key properties of 2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-[(E)-2-(3-fluorophenyl)ethenyl]-4-N-(pyridin-4-ylmethyl)-1,3,5-triazine-2,4-diamine?
2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-[(E)-2-(3-fluorophenyl)ethenyl]-4-N-(pyridin-4-ylmethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 427.49 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-[(E)-2-(3-fluorophenyl)ethenyl]-4-N-(pyridin-4-ylmethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 159401640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).