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

C22H26N6O4S2 — CID 10458731

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

ethyl 4-methyl-2-[[4-(methylamino)-7-[(4-methylsulfonylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 10458731) has the molecular formula C22H26N6O4S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-(methylamino)-7-[(4-methylsulfonylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-methyl-2-[[4-(methylamino)-7-[(4-methylsulfonylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
• PubChem CID: 10458731
• Molecular Formula: C22H26N6O4S2
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.15
• IUPAC Name: ethyl 4-methyl-2-[[4-(methylamino)-7-[(4-methylsulfonylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc(NC)c3c(n2)N(Cc2ccc(S(C)(=O)=O)cc2)CC3)nc1C
• InChI: InChI=1S/C22H26N6O4S2/c1-5-32-20(29)17-13(2)24-22(33-17)27-21-25-18(23-3)16-10-11-28(19(16)26-21)12-14-6-8-15(9-7-14)34(4,30)31/h6-9H,5,10-12H2,1-4H3,(H2,23,24,25,26,27)
• InChIKey: BAJNVJUBAWVWEZ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl 4-methyl-2-[[4-(methylamino)-7-[(4-methylsulfonylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 10458731) is ethyl 4-methyl-2-[[4-(methylamino)-7-[(4-methylsulfonylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 4-methyl-2-[[4-(methylamino)-7-[(4-methylsulfonylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NC)c3c(n2)N(Cc2ccc(S(C)(=O)=O)cc2)CC3)nc1C.

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

The InChIKey is BAJNVJUBAWVWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4S2/c1-5-32-20(29)17-13(2)24-22(33-17)27-21-25-18(23-3)16-10-11-28(19(16)26-21)12-14-6-8-15(9-7-14)34(4,30)31/h6-9H,5,10-12H2,1-4H3,(H2,23,24,25,26,27).

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

ethyl 4-methyl-2-[[4-(methylamino)-7-[(4-methylsulfonylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 502.62 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-methyl-2-[[4-(methylamino)-7-[(4-methylsulfonylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10458731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).