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

C24H27N7O4S — CID 87353187

IUPACethyl 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
SMILESCCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)c3c(n2)N(Cc2ccncc2)C(=O)C3)nc1C
InChIInChI=1S/C24H27N7O4S/c1-3-35-22(34)19-14(2)26-24(36-19)29-23-27-20(30-10-6-16(32)7-11-30)17-12-18(33)31(21(17)28-23)13-15-4-8-25-9-5-15/h4-5,8-9,16,32H,3,6-7,10-13H2,1-2H3,(H,26,27,28,29)
InChIKeyFBXYBEJBBMKNMW-UHFFFAOYSA-N
MW509.59 g/mol
LogP2.61
Rot. Bonds7

About 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

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 (PubChem CID 87353187) has the molecular formula C24H27N7O4S and a molecular weight of 509.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID87353187
Molecular FormulaC24H27N7O4S
Molecular Weight509.59 g/mol
Exact Mass509.18
IUPAC Nameethyl 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
SMILESCCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)c3c(n2)N(Cc2ccncc2)C(=O)C3)nc1C
InChIInChI=1S/C24H27N7O4S/c1-3-35-22(34)19-14(2)26-24(36-19)29-23-27-20(30-10-6-16(32)7-11-30)17-12-18(33)31(21(17)28-23)13-15-4-8-25-9-5-15/h4-5,8-9,16,32H,3,6-7,10-13H2,1-2H3,(H,26,27,28,29)
InChIKeyFBXYBEJBBMKNMW-UHFFFAOYSA-N
XLogP2.61
TPSA133.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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 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-(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-[[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
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 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
ethyl 4-methyl-2-[[6-oxo-4-(3-oxopiperazin-1-yl)-7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 87353236
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-(4-hydroxypiperidin-1-yl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87088381
ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(methoxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87088271
ethyl 2-[[4-[4-[[di(propan-2-yl)amino]-ethylcarbamoyl]phenyl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87421859
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)c3c(n2)N(Cc2ccncc2)C(=O)C3)nc1C.
What is the InChIKey of 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?
The InChIKey is FBXYBEJBBMKNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O4S/c1-3-35-22(34)19-14(2)26-24(36-19)29-23-27-20(30-10-6-16(32)7-11-30)17-12-18(33)31(21(17)28-23)13-15-4-8-25-9-5-15/h4-5,8-9,16,32H,3,6-7,10-13H2,1-2H3,(H,26,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 509.59 g/mol, XLogP of 2.61, 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)-6-oxo-7-(pyridin-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87353187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).