N-[4-[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 123160578

IUPACN-[4-[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=Cc3cccc(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)
InChIKeyMPCWEEAGHBIDCN-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.23
Rot. Bonds7

About N-[4-[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-[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 123160578) has the molecular formula C26H27FN8S and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[4-[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-[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 CID123160578
Molecular FormulaC26H27FN8S
Molecular Weight502.62 g/mol
Exact Mass502.21
IUPAC NameN-[4-[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=Cc3cccc(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)
InChIKeyMPCWEEAGHBIDCN-UHFFFAOYSA-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-[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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Related Compounds

Ulecaciclib
CID 126535127
4-[6-(4-Fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
CID 44579300
N-cyclopentyl-5-[2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine
CID 126534409
N-cyclopentyl-5-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine
CID 135296339
N-[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;hydrochloride
CID 137355931
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 145979645
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(4-piperidin-4-ylphenyl)pyrimidin-2-amine
CID 145989991
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 145991173
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 145991893
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 155546230
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162648381
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162662281

Frequently Asked Questions

What is the IUPAC name of N-[4-[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-[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 123160578) is N-[4-[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-[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-[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=Cc3cccc(F)c3)nc(N3CCN(c4ccncc4)CC3)n2)s1.
What is the InChIKey of N-[4-[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-UHFFFAOYSA-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).
What are the key properties of N-[4-[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-[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-[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 123160578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).