ethyl 2-[[4-(3-acetamidopyrrolidin-1-yl)-7-(pyridin-3-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C25H30N8O3S — CID 10029724

About ethyl 2-[[4-(3-acetamidopyrrolidin-1-yl)-7-(pyridin-3-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-(3-acetamidopyrrolidin-1-yl)-7-(pyridin-3-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 10029724) has the molecular formula C25H30N8O3S and a molecular weight of 522.64 g/mol. Its IUPAC name is ethyl 2-[[4-(3-acetamidopyrrolidin-1-yl)-7-(pyridin-3-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-(3-acetamidopyrrolidin-1-yl)-7-(pyridin-3-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 10029724
• Molecular Formula: C25H30N8O3S
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.22
• IUPAC Name: ethyl 2-[[4-(3-acetamidopyrrolidin-1-yl)-7-(pyridin-3-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc3c(c(N4CCC(NC(C)=O)C4)n2)CCN3Cc2cccnc2)nc1C
• InChI: InChI=1S/C25H30N8O3S/c1-4-36-23(35)20-15(2)27-25(37-20)31-24-29-21-19(8-11-32(21)13-17-6-5-9-26-12-17)22(30-24)33-10-7-18(14-33)28-16(3)34/h5-6,9,12,18H,4,7-8,10-11,13-14H2,1-3H3,(H,28,34)(H,27,29,30,31)
• InChIKey: GOCBVQYDJXAGNA-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 125.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(3-acetamidopyrrolidin-1-yl)-7-(pyridin-3-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[[4-(3-acetamidopyrrolidin-1-yl)-7-(pyridin-3-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 10029724) is ethyl 2-[[4-(3-acetamidopyrrolidin-1-yl)-7-(pyridin-3-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[4-(3-acetamidopyrrolidin-1-yl)-7-(pyridin-3-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[4-(3-acetamidopyrrolidin-1-yl)-7-(pyridin-3-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc3c(c(N4CCC(NC(C)=O)C4)n2)CCN3Cc2cccnc2)nc1C.

What is the InChIKey of ethyl 2-[[4-(3-acetamidopyrrolidin-1-yl)-7-(pyridin-3-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is GOCBVQYDJXAGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3S/c1-4-36-23(35)20-15(2)27-25(37-20)31-24-29-21-19(8-11-32(21)13-17-6-5-9-26-12-17)22(30-24)33-10-7-18(14-33)28-16(3)34/h5-6,9,12,18H,4,7-8,10-11,13-14H2,1-3H3,(H,28,34)(H,27,29,30,31).

What are the key properties of ethyl 2-[[4-(3-acetamidopyrrolidin-1-yl)-7-(pyridin-3-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[[4-(3-acetamidopyrrolidin-1-yl)-7-(pyridin-3-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 522.64 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-(3-acetamidopyrrolidin-1-yl)-7-(pyridin-3-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10029724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).