3-[(2R)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,2-dihydropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid

C30H42FN7O2S — CID 118909486

IUPAC3-[(2R)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,2-dihydropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid
SMILESCCc1cc(F)cc(-c2nc(NC3=CC(N4CCN(CCC(=O)O)[C@H](C)C4)=NC(C)N3)sc2CN2CCC[C@H]2C)c1
InChIInChI=1S/C30H42FN7O2S/c1-5-22-13-23(15-24(31)14-22)29-25(18-37-9-6-7-19(37)2)41-30(35-29)34-26-16-27(33-21(4)32-26)38-12-11-36(20(3)17-38)10-8-28(39)40/h13-16,19-21,32H,5-12,17-18H2,1-4H3,(H,34,35)(H,39,40)/t19-,20-,21?/m1/s1
InChIKeyREJGVEQFXYXHNK-OSBQEZSISA-N
MW583.78 g/mol
LogP4.58
Rot. Bonds9

About 3-[(2R)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,2-dihydropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid

3-[(2R)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,2-dihydropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid (PubChem CID 118909486) has the molecular formula C30H42FN7O2S and a molecular weight of 583.78 g/mol. Its IUPAC name is 3-[(2R)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,2-dihydropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,2-dihydropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid
PubChem CID118909486
Molecular FormulaC30H42FN7O2S
Molecular Weight583.78 g/mol
Exact Mass583.31
IUPAC Name3-[(2R)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,2-dihydropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid
SMILESCCc1cc(F)cc(-c2nc(NC3=CC(N4CCN(CCC(=O)O)[C@H](C)C4)=NC(C)N3)sc2CN2CCC[C@H]2C)c1
InChIInChI=1S/C30H42FN7O2S/c1-5-22-13-23(15-24(31)14-22)29-25(18-37-9-6-7-19(37)2)41-30(35-29)34-26-16-27(33-21(4)32-26)38-12-11-36(20(3)17-38)10-8-28(39)40/h13-16,19-21,32H,5-12,17-18H2,1-4H3,(H,34,35)(H,39,40)/t19-,20-,21?/m1/s1
InChIKeyREJGVEQFXYXHNK-OSBQEZSISA-N
XLogP4.58
TPSA96.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.78
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[(2R)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,2-dihydropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,2-dihydropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid?
The IUPAC name of 3-[(2R)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,2-dihydropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid (CID 118909486) is 3-[(2R)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,2-dihydropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,2-dihydropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,2-dihydropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid is CCc1cc(F)cc(-c2nc(NC3=CC(N4CCN(CCC(=O)O)[C@H](C)C4)=NC(C)N3)sc2CN2CCC[C@H]2C)c1.
What is the InChIKey of 3-[(2R)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,2-dihydropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid?
The InChIKey is REJGVEQFXYXHNK-OSBQEZSISA-N. The full InChI is InChI=1S/C30H42FN7O2S/c1-5-22-13-23(15-24(31)14-22)29-25(18-37-9-6-7-19(37)2)41-30(35-29)34-26-16-27(33-21(4)32-26)38-12-11-36(20(3)17-38)10-8-28(39)40/h13-16,19-21,32H,5-12,17-18H2,1-4H3,(H,34,35)(H,39,40)/t19-,20-,21?/m1/s1.
What are the key properties of 3-[(2R)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,2-dihydropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid?
3-[(2R)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,2-dihydropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid has a molecular weight of 583.78 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,2-dihydropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 118909486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).