5-[3-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethenyl]phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine

C35H37F3N6S — CID 88994735

IUPAC5-[3-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethenyl]phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILESC=C/C=C\C=C(/C)Nc1nc2ccc(-c3cccc(C(=C)Nc4ccc(CN5CCN(CC)CC5)c(C(F)(F)F)c4)c3)nc2s1
InChIInChI=1S/C35H37F3N6S/c1-5-7-8-10-24(3)39-34-42-32-16-15-31(41-33(32)45-34)27-12-9-11-26(21-27)25(4)40-29-14-13-28(30(22-29)35(36,37)38)23-44-19-17-43(6-2)18-20-44/h5,7-16,21-22,40H,1,4,6,17-20,23H2,2-3H3,(H,39,42)/b8-7-,24-10+
InChIKeyKOFTYXBOMHJCCK-RZKKRMSFSA-N
MW630.78 g/mol
LogP8.66
Rot. Bonds11

About 5-[3-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethenyl]phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine

5-[3-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethenyl]phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine (PubChem CID 88994735) has the molecular formula C35H37F3N6S and a molecular weight of 630.78 g/mol. Its IUPAC name is 5-[3-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethenyl]phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine.

Molecular Properties

Compound Name5-[3-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethenyl]phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
PubChem CID88994735
Molecular FormulaC35H37F3N6S
Molecular Weight630.78 g/mol
Exact Mass630.28
IUPAC Name5-[3-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethenyl]phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILESC=C/C=C\C=C(/C)Nc1nc2ccc(-c3cccc(C(=C)Nc4ccc(CN5CCN(CC)CC5)c(C(F)(F)F)c4)c3)nc2s1
InChIInChI=1S/C35H37F3N6S/c1-5-7-8-10-24(3)39-34-42-32-16-15-31(41-33(32)45-34)27-12-9-11-26(21-27)25(4)40-29-14-13-28(30(22-29)35(36,37)38)23-44-19-17-43(6-2)18-20-44/h5,7-16,21-22,40H,1,4,6,17-20,23H2,2-3H3,(H,39,42)/b8-7-,24-10+
InChIKeyKOFTYXBOMHJCCK-RZKKRMSFSA-N
XLogP8.66
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.78
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethenyl]phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The IUPAC name of 5-[3-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethenyl]phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine (CID 88994735) is 5-[3-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethenyl]phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine.
What is the SMILES notation for 5-[3-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethenyl]phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The canonical SMILES for 5-[3-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethenyl]phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine is C=C/C=C\C=C(/C)Nc1nc2ccc(-c3cccc(C(=C)Nc4ccc(CN5CCN(CC)CC5)c(C(F)(F)F)c4)c3)nc2s1.
What is the InChIKey of 5-[3-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethenyl]phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The InChIKey is KOFTYXBOMHJCCK-RZKKRMSFSA-N. The full InChI is InChI=1S/C35H37F3N6S/c1-5-7-8-10-24(3)39-34-42-32-16-15-31(41-33(32)45-34)27-12-9-11-26(21-27)25(4)40-29-14-13-28(30(22-29)35(36,37)38)23-44-19-17-43(6-2)18-20-44/h5,7-16,21-22,40H,1,4,6,17-20,23H2,2-3H3,(H,39,42)/b8-7-,24-10+.
What are the key properties of 5-[3-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethenyl]phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
5-[3-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethenyl]phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine has a molecular weight of 630.78 g/mol, XLogP of 8.66, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethenyl]phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine is sourced from PubChem (CID 88994735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).