3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid

C27H32F5N7O2S — CID 130254062

IUPAC3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESCCN(CC)Cc1sc(Nc2nc(C)nc(N3CCN(CCC(=O)O)CC3)c2F)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H32F5N7O2S/c1-4-37(5-2)15-20-23(17-12-18(27(30,31)32)14-19(28)13-17)35-26(42-20)36-24-22(29)25(34-16(3)33-24)39-10-8-38(9-11-39)7-6-21(40)41/h12-14H,4-11,15H2,1-3H3,(H,40,41)(H,33,34,35,36)
InChIKeyCMMQXISIUXTUEE-UHFFFAOYSA-N
MW613.66 g/mol
LogP5.39
Rot. Bonds11

About 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid

3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid (PubChem CID 130254062) has the molecular formula C27H32F5N7O2S and a molecular weight of 613.66 g/mol. Its IUPAC name is 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
PubChem CID130254062
Molecular FormulaC27H32F5N7O2S
Molecular Weight613.66 g/mol
Exact Mass613.23
IUPAC Name3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESCCN(CC)Cc1sc(Nc2nc(C)nc(N3CCN(CCC(=O)O)CC3)c2F)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H32F5N7O2S/c1-4-37(5-2)15-20-23(17-12-18(27(30,31)32)14-19(28)13-17)35-26(42-20)36-24-22(29)25(34-16(3)33-24)39-10-8-38(9-11-39)7-6-21(40)41/h12-14H,4-11,15H2,1-3H3,(H,40,41)(H,33,34,35,36)
InChIKeyCMMQXISIUXTUEE-UHFFFAOYSA-N
XLogP5.39
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.66
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid with MolForge

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Related Compounds

CID 118909325
CID 118909325
CID 118909327
CID 118909327
CID 118909347
CID 118909347
CID 118909348
CID 118909348
CID 118909357
CID 118909357
CID 118909438
CID 118909438
CID 118909440
CID 118909440
CID 118909464
CID 118909464
CID 118909486
CID 118909486
CID 118909487
CID 118909487
CID 118909488
CID 118909488
CID 118909490
CID 118909490

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid (CID 130254062) is 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid is CCN(CC)Cc1sc(Nc2nc(C)nc(N3CCN(CCC(=O)O)CC3)c2F)nc1-c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The InChIKey is CMMQXISIUXTUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F5N7O2S/c1-4-37(5-2)15-20-23(17-12-18(27(30,31)32)14-19(28)13-17)35-26(42-20)36-24-22(29)25(34-16(3)33-24)39-10-8-38(9-11-39)7-6-21(40)41/h12-14H,4-11,15H2,1-3H3,(H,40,41)(H,33,34,35,36).
What are the key properties of 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid?
3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid has a molecular weight of 613.66 g/mol, XLogP of 5.39, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 130254062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).