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

C27H35N7O5S2 — CID 87353778

IUPACethyl 2-[[4-(4-hydroxypiperidin-1-yl)-8-[[4-(methylsulfamoyl)phenyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)c3c(n2)N(Cc2ccc(S(=O)(=O)NC)cc2)CCC3)nc1C
InChIInChI=1S/C27H35N7O5S2/c1-4-39-25(36)22-17(2)29-27(40-22)32-26-30-23(33-14-11-19(35)12-15-33)21-6-5-13-34(24(21)31-26)16-18-7-9-20(10-8-18)41(37,38)28-3/h7-10,19,28,35H,4-6,11-16H2,1-3H3,(H,29,30,31,32)
InChIKeyGUIYMZRONHDUFJ-UHFFFAOYSA-N
MW601.76 g/mol
LogP2.98
Rot. Bonds9

About ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-8-[[4-(methylsulfamoyl)phenyl]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-[[4-(methylsulfamoyl)phenyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 87353778) has the molecular formula C27H35N7O5S2 and a molecular weight of 601.76 g/mol. Its IUPAC name is ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-8-[[4-(methylsulfamoyl)phenyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-hydroxypiperidin-1-yl)-8-[[4-(methylsulfamoyl)phenyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID87353778
Molecular FormulaC27H35N7O5S2
Molecular Weight601.76 g/mol
Exact Mass601.21
IUPAC Nameethyl 2-[[4-(4-hydroxypiperidin-1-yl)-8-[[4-(methylsulfamoyl)phenyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)c3c(n2)N(Cc2ccc(S(=O)(=O)NC)cc2)CCC3)nc1C
InChIInChI=1S/C27H35N7O5S2/c1-4-39-25(36)22-17(2)29-27(40-22)32-26-30-23(33-14-11-19(35)12-15-33)21-6-5-13-34(24(21)31-26)16-18-7-9-20(10-8-18)41(37,38)28-3/h7-10,19,28,35H,4-6,11-16H2,1-3H3,(H,29,30,31,32)
InChIKeyGUIYMZRONHDUFJ-UHFFFAOYSA-N
XLogP2.98
TPSA149.88 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.76
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-8-[[4-(methylsulfamoyl)phenyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 10054338
ethyl 2-[[8-[(4-carbamoylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87353007
ethyl 2-[[4-[ethyl(2-hydroxyethyl)amino]-8-[[4-(methylsulfamoyl)phenyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87353965
ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-7-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87353653
ethyl 2-[[4-(2,6-dimethylmorpholin-4-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87353493
ethyl 2-[[9-cyclohexyl-4-(4-hydroxypiperidin-1-yl)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87353382
ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-7-[(4-methylsulfonylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87353278
ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-oxo-7-(pyridin-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87353187
ethyl 4-methyl-2-[[4-(methylamino)-7-[(4-methylsulfanylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 87390754
ethyl 4-methyl-2-[[4-morpholin-4-yl-6-oxo-7-[(4-sulfamoylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 87353569
ethyl 4-methyl-2-[[9-[(3,4,5-trimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 87353583
ethyl 4-methyl-2-[[4-piperazin-1-yl-7-[(3,4,5-trimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 6918838

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-8-[[4-(methylsulfamoyl)phenyl]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-[[4-(methylsulfamoyl)phenyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 87353778) is ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-8-[[4-(methylsulfamoyl)phenyl]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-[[4-(methylsulfamoyl)phenyl]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-[[4-(methylsulfamoyl)phenyl]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(S(=O)(=O)NC)cc2)CCC3)nc1C.
What is the InChIKey of ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-8-[[4-(methylsulfamoyl)phenyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is GUIYMZRONHDUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O5S2/c1-4-39-25(36)22-17(2)29-27(40-22)32-26-30-23(33-14-11-19(35)12-15-33)21-6-5-13-34(24(21)31-26)16-18-7-9-20(10-8-18)41(37,38)28-3/h7-10,19,28,35H,4-6,11-16H2,1-3H3,(H,29,30,31,32).
What are the key properties of ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-8-[[4-(methylsulfamoyl)phenyl]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-[[4-(methylsulfamoyl)phenyl]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 601.76 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-8-[[4-(methylsulfamoyl)phenyl]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 87353778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).