ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(methoxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C23H34N6O4S — CID 87088271

IUPACethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(methoxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)cc(N3CCC(COC)CC3)n2)nc1C
InChIInChI=1S/C23H34N6O4S/c1-4-33-21(31)20-15(2)24-23(34-20)27-22-25-18(28-9-5-16(6-10-28)14-32-3)13-19(26-22)29-11-7-17(30)8-12-29/h13,16-17,30H,4-12,14H2,1-3H3,(H,24,25,26,27)
InChIKeyUOTGJUZITQIBFD-UHFFFAOYSA-N
MW490.63 g/mol
LogP2.99
Rot. Bonds8

About ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(methoxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(methoxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 87088271) has the molecular formula C23H34N6O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(methoxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(methoxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID87088271
Molecular FormulaC23H34N6O4S
Molecular Weight490.63 g/mol
Exact Mass490.24
IUPAC Nameethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(methoxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)cc(N3CCC(COC)CC3)n2)nc1C
InChIInChI=1S/C23H34N6O4S/c1-4-33-21(31)20-15(2)24-23(34-20)27-22-25-18(28-9-5-16(6-10-28)14-32-3)13-19(26-22)29-11-7-17(30)8-12-29/h13,16-17,30H,4-12,14H2,1-3H3,(H,24,25,26,27)
InChIKeyUOTGJUZITQIBFD-UHFFFAOYSA-N
XLogP2.99
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(methoxymethyl)piperidin-1-yl]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)-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-(hydroxymethyl)piperidin-1-yl]-6-[4-hydroxy-4-(2H-tetrazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 91419652
ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87421863
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-(1,3-oxazol-5-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 152753969
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 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 4-methyl-2-[[4-morpholin-4-yl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 87421849
4-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid
CID 59314620
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-[(2,5-dimethoxyphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87088376
ethyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87089190

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(methoxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 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) is ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(methoxymethyl)piperidin-1-yl]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-[4-(methoxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(methoxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)cc(N3CCC(COC)CC3)n2)nc1C.
What is the InChIKey of ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(methoxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is UOTGJUZITQIBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O4S/c1-4-33-21(31)20-15(2)24-23(34-20)27-22-25-18(28-9-5-16(6-10-28)14-32-3)13-19(26-22)29-11-7-17(30)8-12-29/h13,16-17,30H,4-12,14H2,1-3H3,(H,24,25,26,27).
What are the key properties of ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(methoxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(methoxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 490.63 g/mol, XLogP of 2.99, 8 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-[4-(methoxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87088271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).