methyl (5R)-7-ethyl-5-(3-methylphenyl)-3-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H34N4O3S — CID 98389422

About methyl (5R)-7-ethyl-5-(3-methylphenyl)-3-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5R)-7-ethyl-5-(3-methylphenyl)-3-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98389422) has the molecular formula C26H34N4O3S and a molecular weight of 482.65 g/mol. Its IUPAC name is methyl (5R)-7-ethyl-5-(3-methylphenyl)-3-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-7-ethyl-5-(3-methylphenyl)-3-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98389422
• Molecular Formula: C26H34N4O3S
• Molecular Weight: 482.65 g/mol
• Exact Mass: 482.24
• IUPAC Name: methyl (5R)-7-ethyl-5-(3-methylphenyl)-3-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2cccc(C)c2)N2C(CC(=O)NCC[C@@H]3CCCN3C)=CSC2=N1
• InChI: InChI=1S/C26H34N4O3S/c1-5-21-23(25(32)33-4)24(18-9-6-8-17(2)14-18)30-20(16-34-26(30)28-21)15-22(31)27-12-11-19-10-7-13-29(19)3/h6,8-9,14,16,19,24H,5,7,10-13,15H2,1-4H3,(H,27,31)/t19-,24+/m0/s1
• InChIKey: GWKZRRORVZDWMP-YADARESESA-N
• XLogP: 4.12
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.65
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-7-ethyl-5-(3-methylphenyl)-3-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5R)-7-ethyl-5-(3-methylphenyl)-3-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98389422) is methyl (5R)-7-ethyl-5-(3-methylphenyl)-3-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5R)-7-ethyl-5-(3-methylphenyl)-3-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5R)-7-ethyl-5-(3-methylphenyl)-3-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2cccc(C)c2)N2C(CC(=O)NCC[C@@H]3CCCN3C)=CSC2=N1.

What is the InChIKey of methyl (5R)-7-ethyl-5-(3-methylphenyl)-3-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GWKZRRORVZDWMP-YADARESESA-N. The full InChI is InChI=1S/C26H34N4O3S/c1-5-21-23(25(32)33-4)24(18-9-6-8-17(2)14-18)30-20(16-34-26(30)28-21)15-22(31)27-12-11-19-10-7-13-29(19)3/h6,8-9,14,16,19,24H,5,7,10-13,15H2,1-4H3,(H,27,31)/t19-,24+/m0/s1.

What are the key properties of methyl (5R)-7-ethyl-5-(3-methylphenyl)-3-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (5R)-7-ethyl-5-(3-methylphenyl)-3-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 482.65 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-7-ethyl-5-(3-methylphenyl)-3-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98389422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).