ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-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

C26H30F3N7O3S — CID 87353783

About ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-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-(4-hydroxypiperidin-1-yl)-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 87353783) has the molecular formula C26H30F3N7O3S and a molecular weight of 577.63 g/mol. Its IUPAC name is ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-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-(4-hydroxypiperidin-1-yl)-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: 87353783
• Molecular Formula: C26H30F3N7O3S
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.21
• IUPAC Name: ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-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(N3CCC(O)CC3)c3c(n2)N(Cc2ccc(C(F)(F)F)nc2)CCC3)nc1C
• InChI: InChI=1S/C26H30F3N7O3S/c1-3-39-23(38)20-15(2)31-25(40-20)34-24-32-21(35-11-8-17(37)9-12-35)18-5-4-10-36(22(18)33-24)14-16-6-7-19(30-13-16)26(27,28)29/h6-7,13,17,37H,3-5,8-12,14H2,1-2H3,(H,31,32,33,34)
• InChIKey: CAHBUNIYMUWHMQ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 116.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-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-(4-hydroxypiperidin-1-yl)-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 87353783) is ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-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-(4-hydroxypiperidin-1-yl)-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-(4-hydroxypiperidin-1-yl)-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(N3CCC(O)CC3)c3c(n2)N(Cc2ccc(C(F)(F)F)nc2)CCC3)nc1C.

What is the InChIKey of ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-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 CAHBUNIYMUWHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O3S/c1-3-39-23(38)20-15(2)31-25(40-20)34-24-32-21(35-11-8-17(37)9-12-35)18-5-4-10-36(22(18)33-24)14-16-6-7-19(30-13-16)26(27,28)29/h6-7,13,17,37H,3-5,8-12,14H2,1-2H3,(H,31,32,33,34).

What are the key properties of ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-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-(4-hydroxypiperidin-1-yl)-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 577.63 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-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 87353783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).