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

C29H37ClFN7O2S — CID 118909490

IUPAC3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESCCc1cc(Cl)cc(-c2nc(Nc3ncnc(N4CCN(CCC(=O)O)CC4)c3F)sc2CN2CCC[C@H]2CC)c1
InChIInChI=1S/C29H37ClFN7O2S/c1-3-19-14-20(16-21(30)15-19)26-23(17-38-8-5-6-22(38)4-2)41-29(34-26)35-27-25(31)28(33-18-32-27)37-12-10-36(11-13-37)9-7-24(39)40/h14-16,18,22H,3-13,17H2,1-2H3,(H,39,40)(H,32,33,34,35)/t22-/m1/s1
InChIKeyDAQSWONQZBSYSB-JOCHJYFZSA-N
MW602.18 g/mol
LogP5.67
Rot. Bonds11

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

3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid (PubChem CID 118909490) 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-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid
PubChem CID118909490
Molecular FormulaC29H37ClFN7O2S
Molecular Weight602.18 g/mol
Exact Mass601.24
IUPAC Name3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESCCc1cc(Cl)cc(-c2nc(Nc3ncnc(N4CCN(CCC(=O)O)CC4)c3F)sc2CN2CCC[C@H]2CC)c1
InChIInChI=1S/C29H37ClFN7O2S/c1-3-19-14-20(16-21(30)15-19)26-23(17-38-8-5-6-22(38)4-2)41-29(34-26)35-27-25(31)28(33-18-32-27)37-12-10-36(11-13-37)9-7-24(39)40/h14-16,18,22H,3-13,17H2,1-2H3,(H,39,40)(H,32,33,34,35)/t22-/m1/s1
InChIKeyDAQSWONQZBSYSB-JOCHJYFZSA-N
XLogP5.67
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.18
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-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-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid (CID 118909490) is 3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid is CCc1cc(Cl)cc(-c2nc(Nc3ncnc(N4CCN(CCC(=O)O)CC4)c3F)sc2CN2CCC[C@H]2CC)c1.
What is the InChIKey of 3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The InChIKey is DAQSWONQZBSYSB-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H37ClFN7O2S/c1-3-19-14-20(16-21(30)15-19)26-23(17-38-8-5-6-22(38)4-2)41-29(34-26)35-27-25(31)28(33-18-32-27)37-12-10-36(11-13-37)9-7-24(39)40/h14-16,18,22H,3-13,17H2,1-2H3,(H,39,40)(H,32,33,34,35)/t22-/m1/s1.
What are the key properties of 3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid?
3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid has a molecular weight of 602.18 g/mol, XLogP of 5.67, 11 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-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 118909490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).