3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid

C29H37ClFN7O2S — CID 118909517

IUPAC3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESCCc1cc(Cl)cc(-c2nc(Nc3nc(C)nc(N4CCN(CCC(=O)O)CC4)c3F)sc2CN2CCC[C@H]2C)c1
InChIInChI=1S/C29H37ClFN7O2S/c1-4-20-14-21(16-22(30)15-20)26-23(17-38-8-5-6-18(38)2)41-29(34-26)35-27-25(31)28(33-19(3)32-27)37-12-10-36(11-13-37)9-7-24(39)40/h14-16,18H,4-13,17H2,1-3H3,(H,39,40)(H,32,33,34,35)/t18-/m1/s1
InChIKeyLXGLXQARPYVKMP-GOSISDBHSA-N
MW602.18 g/mol
LogP5.59
Rot. Bonds10

About 3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid

3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid (PubChem CID 118909517) has the molecular formula C29H37ClFN7O2S and a molecular weight of 602.18 g/mol. Its IUPAC name is 3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
PubChem CID118909517
Molecular FormulaC29H37ClFN7O2S
Molecular Weight602.18 g/mol
Exact Mass601.24
IUPAC Name3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESCCc1cc(Cl)cc(-c2nc(Nc3nc(C)nc(N4CCN(CCC(=O)O)CC4)c3F)sc2CN2CCC[C@H]2C)c1
InChIInChI=1S/C29H37ClFN7O2S/c1-4-20-14-21(16-22(30)15-20)26-23(17-38-8-5-6-18(38)2)41-29(34-26)35-27-25(31)28(33-19(3)32-27)37-12-10-36(11-13-37)9-7-24(39)40/h14-16,18H,4-13,17H2,1-3H3,(H,39,40)(H,32,33,34,35)/t18-/m1/s1
InChIKeyLXGLXQARPYVKMP-GOSISDBHSA-N
XLogP5.59
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.18
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid (CID 118909517) is 3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-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-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid is CCc1cc(Cl)cc(-c2nc(Nc3nc(C)nc(N4CCN(CCC(=O)O)CC4)c3F)sc2CN2CCC[C@H]2C)c1.
What is the InChIKey of 3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The InChIKey is LXGLXQARPYVKMP-GOSISDBHSA-N. The full InChI is InChI=1S/C29H37ClFN7O2S/c1-4-20-14-21(16-22(30)15-20)26-23(17-38-8-5-6-18(38)2)41-29(34-26)35-27-25(31)28(33-19(3)32-27)37-12-10-36(11-13-37)9-7-24(39)40/h14-16,18H,4-13,17H2,1-3H3,(H,39,40)(H,32,33,34,35)/t18-/m1/s1.
What are the key properties of 3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid?
3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid has a molecular weight of 602.18 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 118909517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).