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

C24H30N8O2S — CID 10141449

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

ethyl 4-methyl-2-[[4-piperazin-1-yl-7-(pyridin-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 10141449) has the molecular formula C24H30N8O2S and a molecular weight of 494.63 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-piperazin-1-yl-7-(pyridin-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-methyl-2-[[4-piperazin-1-yl-7-(pyridin-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
• PubChem CID: 10141449
• Molecular Formula: C24H30N8O2S
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.22
• IUPAC Name: ethyl 4-methyl-2-[[4-piperazin-1-yl-7-(pyridin-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc3c(c(N4CCNCC4)n2)CCN(Cc2ccncc2)C3)nc1C
• InChI: InChI=1S/C24H30N8O2S/c1-3-34-22(33)20-16(2)27-24(35-20)30-23-28-19-15-31(14-17-4-7-25-8-5-17)11-6-18(19)21(29-23)32-12-9-26-10-13-32/h4-5,7-8,26H,3,6,9-15H2,1-2H3,(H,27,28,29,30)
• InChIKey: WHDRYTHZMMLRMK-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-piperazin-1-yl-7-(pyridin-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 4-methyl-2-[[4-piperazin-1-yl-7-(pyridin-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 10141449) is ethyl 4-methyl-2-[[4-piperazin-1-yl-7-(pyridin-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 4-methyl-2-[[4-piperazin-1-yl-7-(pyridin-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc3c(c(N4CCNCC4)n2)CCN(Cc2ccncc2)C3)nc1C.

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

The InChIKey is WHDRYTHZMMLRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O2S/c1-3-34-22(33)20-16(2)27-24(35-20)30-23-28-19-15-31(14-17-4-7-25-8-5-17)11-6-18(19)21(29-23)32-12-9-26-10-13-32/h4-5,7-8,26H,3,6,9-15H2,1-2H3,(H,27,28,29,30).

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

ethyl 4-methyl-2-[[4-piperazin-1-yl-7-(pyridin-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 494.63 g/mol, XLogP of 2.52, 7 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-piperazin-1-yl-7-(pyridin-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10141449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).