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

C22H26N6O2S2 — CID 87390754

IUPACethyl 4-methyl-2-[[4-(methylamino)-7-[(4-methylsulfanylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NC)c3c(n2)N(Cc2ccc(SC)cc2)CC3)nc1C
InChIInChI=1S/C22H26N6O2S2/c1-5-30-20(29)17-13(2)24-22(32-17)27-21-25-18(23-3)16-10-11-28(19(16)26-21)12-14-6-8-15(31-4)9-7-14/h6-9H,5,10-12H2,1-4H3,(H2,23,24,25,26,27)
InChIKeyVATDUTOPNOSMBM-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.49
Rot. Bonds8

About 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

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 (PubChem CID 87390754) has the molecular formula C22H26N6O2S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[4-(methylamino)-7-[(4-methylsulfanylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID87390754
Molecular FormulaC22H26N6O2S2
Molecular Weight470.62 g/mol
Exact Mass470.16
IUPAC Nameethyl 4-methyl-2-[[4-(methylamino)-7-[(4-methylsulfanylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NC)c3c(n2)N(Cc2ccc(SC)cc2)CC3)nc1C
InChIInChI=1S/C22H26N6O2S2/c1-5-30-20(29)17-13(2)24-22(32-17)27-21-25-18(23-3)16-10-11-28(19(16)26-21)12-14-6-8-15(31-4)9-7-14/h6-9H,5,10-12H2,1-4H3,(H2,23,24,25,26,27)
InChIKeyVATDUTOPNOSMBM-UHFFFAOYSA-N
XLogP4.49
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1sc(Nc2nc(NC)c3c(n2)N(Cc2ccc(SC)cc2)CC3)nc1C.
What is the InChIKey of 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?
The InChIKey is VATDUTOPNOSMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S2/c1-5-30-20(29)17-13(2)24-22(32-17)27-21-25-18(23-3)16-10-11-28(19(16)26-21)12-14-6-8-15(31-4)9-7-14/h6-9H,5,10-12H2,1-4H3,(H2,23,24,25,26,27).
What are the key properties of 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?
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 has a molecular weight of 470.62 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87390754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).