ethyl 4-methyl-2-[[6-methyl-4-[(4-methylsulfonylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

C23H28N6O4S2 — CID 10142583

About ethyl 4-methyl-2-[[6-methyl-4-[(4-methylsulfonylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[6-methyl-4-[(4-methylsulfonylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 10142583) has the molecular formula C23H28N6O4S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[6-methyl-4-[(4-methylsulfonylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-methyl-2-[[6-methyl-4-[(4-methylsulfonylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
• PubChem CID: 10142583
• Molecular Formula: C23H28N6O4S2
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.16
• IUPAC Name: ethyl 4-methyl-2-[[6-methyl-4-[(4-methylsulfonylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc3c(c(NCc4ccc(S(C)(=O)=O)cc4)n2)CN(C)CC3)nc1C
• InChI: InChI=1S/C23H28N6O4S2/c1-5-33-21(30)19-14(2)25-23(34-19)28-22-26-18-10-11-29(3)13-17(18)20(27-22)24-12-15-6-8-16(9-7-15)35(4,31)32/h6-9H,5,10-13H2,1-4H3,(H2,24,25,26,27,28)
• InChIKey: UKVQJRZFRPPVEU-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.65
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-[[6-methyl-4-[(4-methylsulfonylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 4-methyl-2-[[6-methyl-4-[(4-methylsulfonylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 10142583) is ethyl 4-methyl-2-[[6-methyl-4-[(4-methylsulfonylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 4-methyl-2-[[6-methyl-4-[(4-methylsulfonylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 4-methyl-2-[[6-methyl-4-[(4-methylsulfonylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc3c(c(NCc4ccc(S(C)(=O)=O)cc4)n2)CN(C)CC3)nc1C.

What is the InChIKey of ethyl 4-methyl-2-[[6-methyl-4-[(4-methylsulfonylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?

The InChIKey is UKVQJRZFRPPVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4S2/c1-5-33-21(30)19-14(2)25-23(34-19)28-22-26-18-10-11-29(3)13-17(18)20(27-22)24-12-15-6-8-16(9-7-15)35(4,31)32/h6-9H,5,10-13H2,1-4H3,(H2,24,25,26,27,28).

What are the key properties of ethyl 4-methyl-2-[[6-methyl-4-[(4-methylsulfonylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?

ethyl 4-methyl-2-[[6-methyl-4-[(4-methylsulfonylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 516.65 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-[[6-methyl-4-[(4-methylsulfonylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10142583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).