ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-7-[(4-methylsulfonylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C27H34N6O5S2 — CID 87353278

About ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-7-[(4-methylsulfonylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-7-[(4-methylsulfonylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 87353278) has the molecular formula C27H34N6O5S2 and a molecular weight of 586.74 g/mol. Its IUPAC name is ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-7-[(4-methylsulfonylphenyl)methyl]-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-(hydroxymethyl)piperidin-1-yl]-7-[(4-methylsulfonylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 87353278
• Molecular Formula: C27H34N6O5S2
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.20
• IUPAC Name: ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-7-[(4-methylsulfonylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc3c(c(N4CCCC(CO)C4)n2)CCN3Cc2ccc(S(C)(=O)=O)cc2)nc1C
• InChI: InChI=1S/C27H34N6O5S2/c1-4-38-25(35)22-17(2)28-27(39-22)31-26-29-23(32-12-5-6-19(15-32)16-34)21-11-13-33(24(21)30-26)14-18-7-9-20(10-8-18)40(3,36)37/h7-10,19,34H,4-6,11-16H2,1-3H3,(H,28,29,30,31)
• InChIKey: AUGYRRXBXGPKPF-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 137.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-7-[(4-methylsulfonylphenyl)methyl]-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-(hydroxymethyl)piperidin-1-yl]-7-[(4-methylsulfonylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 87353278) is ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-7-[(4-methylsulfonylphenyl)methyl]-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-(hydroxymethyl)piperidin-1-yl]-7-[(4-methylsulfonylphenyl)methyl]-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-(hydroxymethyl)piperidin-1-yl]-7-[(4-methylsulfonylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc3c(c(N4CCCC(CO)C4)n2)CCN3Cc2ccc(S(C)(=O)=O)cc2)nc1C.

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

The InChIKey is AUGYRRXBXGPKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O5S2/c1-4-38-25(35)22-17(2)28-27(39-22)31-26-29-23(32-12-5-6-19(15-32)16-34)21-11-13-33(24(21)30-26)14-18-7-9-20(10-8-18)40(3,36)37/h7-10,19,34H,4-6,11-16H2,1-3H3,(H,28,29,30,31).

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

ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-7-[(4-methylsulfonylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 586.74 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-7-[(4-methylsulfonylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87353278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).