N-[4-[(E)-2-(3-fluorophenyl)ethenyl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-propan-2-yl-1,3-thiazol-2-amine

C26H27FN8S — CID 88591401

IUPACN-[4-[(E)-2-(3-fluorophenyl)ethenyl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-propan-2-yl-1,3-thiazol-2-amine
SMILESCC(C)c1cnc(Nc2nc(/C=C/c3cccc(F)c3)nc(N3CCN(c4ccncc4)CC3)n2)s1
InChIInChI=1S/C26H27FN8S/c1-18(2)22-17-29-26(36-22)33-24-30-23(7-6-19-4-3-5-20(27)16-19)31-25(32-24)35-14-12-34(13-15-35)21-8-10-28-11-9-21/h3-11,16-18H,12-15H2,1-2H3,(H,29,30,31,32,33)/b7-6+
InChIKeyMPCWEEAGHBIDCN-VOTSOKGWSA-N
MW502.62 g/mol
LogP5.23
Rot. Bonds7

About N-[4-[(E)-2-(3-fluorophenyl)ethenyl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-propan-2-yl-1,3-thiazol-2-amine

N-[4-[(E)-2-(3-fluorophenyl)ethenyl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-propan-2-yl-1,3-thiazol-2-amine (PubChem CID 88591401) has the molecular formula C26H27FN8S and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[4-[(E)-2-(3-fluorophenyl)ethenyl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-propan-2-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-[(E)-2-(3-fluorophenyl)ethenyl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-propan-2-yl-1,3-thiazol-2-amine
PubChem CID88591401
Molecular FormulaC26H27FN8S
Molecular Weight502.62 g/mol
Exact Mass502.21
IUPAC NameN-[4-[(E)-2-(3-fluorophenyl)ethenyl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-propan-2-yl-1,3-thiazol-2-amine
SMILESCC(C)c1cnc(Nc2nc(/C=C/c3cccc(F)c3)nc(N3CCN(c4ccncc4)CC3)n2)s1
InChIInChI=1S/C26H27FN8S/c1-18(2)22-17-29-26(36-22)33-24-30-23(7-6-19-4-3-5-20(27)16-19)31-25(32-24)35-14-12-34(13-15-35)21-8-10-28-11-9-21/h3-11,16-18H,12-15H2,1-2H3,(H,29,30,31,32,33)/b7-6+
InChIKeyMPCWEEAGHBIDCN-VOTSOKGWSA-N
XLogP5.23
TPSA82.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-[(E)-2-(3-fluorophenyl)ethenyl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-propan-2-yl-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-(3-fluorophenyl)ethenyl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-propan-2-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[4-[(E)-2-(3-fluorophenyl)ethenyl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-propan-2-yl-1,3-thiazol-2-amine (CID 88591401) is N-[4-[(E)-2-(3-fluorophenyl)ethenyl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-propan-2-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-[(E)-2-(3-fluorophenyl)ethenyl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-propan-2-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-[(E)-2-(3-fluorophenyl)ethenyl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-propan-2-yl-1,3-thiazol-2-amine is CC(C)c1cnc(Nc2nc(/C=C/c3cccc(F)c3)nc(N3CCN(c4ccncc4)CC3)n2)s1.
What is the InChIKey of N-[4-[(E)-2-(3-fluorophenyl)ethenyl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-propan-2-yl-1,3-thiazol-2-amine?
The InChIKey is MPCWEEAGHBIDCN-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H27FN8S/c1-18(2)22-17-29-26(36-22)33-24-30-23(7-6-19-4-3-5-20(27)16-19)31-25(32-24)35-14-12-34(13-15-35)21-8-10-28-11-9-21/h3-11,16-18H,12-15H2,1-2H3,(H,29,30,31,32,33)/b7-6+.
What are the key properties of N-[4-[(E)-2-(3-fluorophenyl)ethenyl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-propan-2-yl-1,3-thiazol-2-amine?
N-[4-[(E)-2-(3-fluorophenyl)ethenyl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-propan-2-yl-1,3-thiazol-2-amine has a molecular weight of 502.62 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-(3-fluorophenyl)ethenyl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-propan-2-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 88591401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).