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

C25H29F3N8O3S — CID 87353511

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

ethyl 2-[[4-(2-acetamidoethylamino)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 87353511) has the molecular formula C25H29F3N8O3S and a molecular weight of 578.62 g/mol. Its IUPAC name is ethyl 2-[[4-(2-acetamidoethylamino)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-(2-acetamidoethylamino)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 87353511
• Molecular Formula: C25H29F3N8O3S
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.20
• IUPAC Name: ethyl 2-[[4-(2-acetamidoethylamino)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc(NCCNC(C)=O)c3c(n2)N(Cc2ccc(C(F)(F)F)nc2)CCC3)nc1C
• InChI: InChI=1S/C25H29F3N8O3S/c1-4-39-22(38)19-14(2)32-24(40-19)35-23-33-20(30-10-9-29-15(3)37)17-6-5-11-36(21(17)34-23)13-16-7-8-18(31-12-16)25(26,27)28/h7-8,12H,4-6,9-11,13H2,1-3H3,(H,29,37)(H2,30,32,33,34,35)
• InChIKey: FOXHVUMQRACUHB-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 134.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[4-(2-acetamidoethylamino)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 87353511) is ethyl 2-[[4-(2-acetamidoethylamino)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[[4-(2-acetamidoethylamino)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NCCNC(C)=O)c3c(n2)N(Cc2ccc(C(F)(F)F)nc2)CCC3)nc1C.

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

The InChIKey is FOXHVUMQRACUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N8O3S/c1-4-39-22(38)19-14(2)32-24(40-19)35-23-33-20(30-10-9-29-15(3)37)17-6-5-11-36(21(17)34-23)13-16-7-8-18(31-12-16)25(26,27)28/h7-8,12H,4-6,9-11,13H2,1-3H3,(H,29,37)(H2,30,32,33,34,35).

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

ethyl 2-[[4-(2-acetamidoethylamino)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 578.62 g/mol, XLogP of 4.08, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-(2-acetamidoethylamino)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87353511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).