3-[1-[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]piperidin-4-yl]propanoic acid

C30H41FN6O2S — CID 118909358

IUPAC3-[1-[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]piperidin-4-yl]propanoic acid
SMILESCCc1cc(F)cc(-c2nc(NC3=CC(N4CCC(CCC(=O)O)CC4)=NC(C)N3)sc2CN2CCC[C@H]2C)c1
InChIInChI=1S/C30H41FN6O2S/c1-4-21-14-23(16-24(31)15-21)29-25(18-37-11-5-6-19(37)2)40-30(35-29)34-26-17-27(33-20(3)32-26)36-12-9-22(10-13-36)7-8-28(38)39/h14-17,19-20,22,32H,4-13,18H2,1-3H3,(H,34,35)(H,38,39)/t19-,20?/m1/s1
InChIKeyCWNPUTSHOYBGBK-FIWHBWSRSA-N
MW568.76 g/mol
LogP5.67
Rot. Bonds9

About 3-[1-[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]piperidin-4-yl]propanoic acid

3-[1-[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]piperidin-4-yl]propanoic acid (PubChem CID 118909358) has the molecular formula C30H41FN6O2S and a molecular weight of 568.76 g/mol. Its IUPAC name is 3-[1-[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]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[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]piperidin-4-yl]propanoic acid
PubChem CID118909358
Molecular FormulaC30H41FN6O2S
Molecular Weight568.76 g/mol
Exact Mass568.30
IUPAC Name3-[1-[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]piperidin-4-yl]propanoic acid
SMILESCCc1cc(F)cc(-c2nc(NC3=CC(N4CCC(CCC(=O)O)CC4)=NC(C)N3)sc2CN2CCC[C@H]2C)c1
InChIInChI=1S/C30H41FN6O2S/c1-4-21-14-23(16-24(31)15-21)29-25(18-37-11-5-6-19(37)2)40-30(35-29)34-26-17-27(33-20(3)32-26)36-12-9-22(10-13-36)7-8-28(38)39/h14-17,19-20,22,32H,4-13,18H2,1-3H3,(H,34,35)(H,38,39)/t19-,20?/m1/s1
InChIKeyCWNPUTSHOYBGBK-FIWHBWSRSA-N
XLogP5.67
TPSA93.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[1-[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]piperidin-4-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[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]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[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]piperidin-4-yl]propanoic acid (CID 118909358) is 3-[1-[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]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[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]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[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]piperidin-4-yl]propanoic acid is CCc1cc(F)cc(-c2nc(NC3=CC(N4CCC(CCC(=O)O)CC4)=NC(C)N3)sc2CN2CCC[C@H]2C)c1.
What is the InChIKey of 3-[1-[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]piperidin-4-yl]propanoic acid?
The InChIKey is CWNPUTSHOYBGBK-FIWHBWSRSA-N. The full InChI is InChI=1S/C30H41FN6O2S/c1-4-21-14-23(16-24(31)15-21)29-25(18-37-11-5-6-19(37)2)40-30(35-29)34-26-17-27(33-20(3)32-26)36-12-9-22(10-13-36)7-8-28(38)39/h14-17,19-20,22,32H,4-13,18H2,1-3H3,(H,34,35)(H,38,39)/t19-,20?/m1/s1.
What are the key properties of 3-[1-[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]piperidin-4-yl]propanoic acid?
3-[1-[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]piperidin-4-yl]propanoic acid has a molecular weight of 568.76 g/mol, XLogP of 5.67, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[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]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 118909358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).