ethane;ethyl 4-methyl-2-[[6-[2-(3-methylimidazol-4-yl)ethylamino]-9-[(4-methylsulfinylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate

C28H35N9O3S2 — CID 142196698

IUPACethane;ethyl 4-methyl-2-[[6-[2-(3-methylimidazol-4-yl)ethylamino]-9-[(4-methylsulfinylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCC.CCOC(=O)c1sc(Nc2nc(NCCc3cncn3C)c3ncn(Cc4ccc(S(C)=O)cc4)c3n2)nc1C
InChIInChI=1S/C26H29N9O3S2.C2H6/c1-5-38-24(36)21-16(2)30-26(39-21)33-25-31-22(28-11-10-18-12-27-14-34(18)3)20-23(32-25)35(15-29-20)13-17-6-8-19(9-7-17)40(4)37;1-2/h6-9,12,14-15H,5,10-11,13H2,1-4H3,(H2,28,30,31,32,33);1-2H3
InChIKeyVKBDQDZFEHBYBI-UHFFFAOYSA-N
MW609.78 g/mol
LogP4.71
Rot. Bonds11

About ethane;ethyl 4-methyl-2-[[6-[2-(3-methylimidazol-4-yl)ethylamino]-9-[(4-methylsulfinylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate

ethane;ethyl 4-methyl-2-[[6-[2-(3-methylimidazol-4-yl)ethylamino]-9-[(4-methylsulfinylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 142196698) has the molecular formula C28H35N9O3S2 and a molecular weight of 609.78 g/mol. Its IUPAC name is ethane;ethyl 4-methyl-2-[[6-[2-(3-methylimidazol-4-yl)ethylamino]-9-[(4-methylsulfinylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4-methyl-2-[[6-[2-(3-methylimidazol-4-yl)ethylamino]-9-[(4-methylsulfinylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID142196698
Molecular FormulaC28H35N9O3S2
Molecular Weight609.78 g/mol
Exact Mass609.23
IUPAC Nameethane;ethyl 4-methyl-2-[[6-[2-(3-methylimidazol-4-yl)ethylamino]-9-[(4-methylsulfinylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCC.CCOC(=O)c1sc(Nc2nc(NCCc3cncn3C)c3ncn(Cc4ccc(S(C)=O)cc4)c3n2)nc1C
InChIInChI=1S/C26H29N9O3S2.C2H6/c1-5-38-24(36)21-16(2)30-26(39-21)33-25-31-22(28-11-10-18-12-27-14-34(18)3)20-23(32-25)35(15-29-20)13-17-6-8-19(9-7-17)40(4)37;1-2/h6-9,12,14-15H,5,10-11,13H2,1-4H3,(H2,28,30,31,32,33);1-2H3
InChIKeyVKBDQDZFEHBYBI-UHFFFAOYSA-N
XLogP4.71
TPSA141.74 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.78
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze ethane;ethyl 4-methyl-2-[[6-[2-(3-methylimidazol-4-yl)ethylamino]-9-[(4-methylsulfinylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-methyl-2-[[6-[2-(3-methylimidazol-4-yl)ethylamino]-9-[(4-methylsulfinylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethane;ethyl 4-methyl-2-[[6-[2-(3-methylimidazol-4-yl)ethylamino]-9-[(4-methylsulfinylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 142196698) is ethane;ethyl 4-methyl-2-[[6-[2-(3-methylimidazol-4-yl)ethylamino]-9-[(4-methylsulfinylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethane;ethyl 4-methyl-2-[[6-[2-(3-methylimidazol-4-yl)ethylamino]-9-[(4-methylsulfinylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethane;ethyl 4-methyl-2-[[6-[2-(3-methylimidazol-4-yl)ethylamino]-9-[(4-methylsulfinylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate is CC.CCOC(=O)c1sc(Nc2nc(NCCc3cncn3C)c3ncn(Cc4ccc(S(C)=O)cc4)c3n2)nc1C.
What is the InChIKey of ethane;ethyl 4-methyl-2-[[6-[2-(3-methylimidazol-4-yl)ethylamino]-9-[(4-methylsulfinylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is VKBDQDZFEHBYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O3S2.C2H6/c1-5-38-24(36)21-16(2)30-26(39-21)33-25-31-22(28-11-10-18-12-27-14-34(18)3)20-23(32-25)35(15-29-20)13-17-6-8-19(9-7-17)40(4)37;1-2/h6-9,12,14-15H,5,10-11,13H2,1-4H3,(H2,28,30,31,32,33);1-2H3.
What are the key properties of ethane;ethyl 4-methyl-2-[[6-[2-(3-methylimidazol-4-yl)ethylamino]-9-[(4-methylsulfinylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate?
ethane;ethyl 4-methyl-2-[[6-[2-(3-methylimidazol-4-yl)ethylamino]-9-[(4-methylsulfinylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 609.78 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-methyl-2-[[6-[2-(3-methylimidazol-4-yl)ethylamino]-9-[(4-methylsulfinylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 142196698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).