ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate

C26H26N8O4S2 — CID 10120940

IUPACethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3cccnc3)c3ncn(Cc4ccc(S(C)(=O)=O)cc4)c3n2)nc1C
InChIInChI=1S/C26H26N8O4S2/c1-4-38-24(35)21-16(2)30-26(39-21)33-25-31-22(28-13-18-6-5-11-27-12-18)20-23(32-25)34(15-29-20)14-17-7-9-19(10-8-17)40(3,36)37/h5-12,15H,4,13-14H2,1-3H3,(H2,28,30,31,32,33)
InChIKeyQMDWPCDUMJGYEW-UHFFFAOYSA-N
MW578.68 g/mol
LogP3.97
Rot. Bonds10

About ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 10120940) has the molecular formula C26H26N8O4S2 and a molecular weight of 578.68 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID10120940
Molecular FormulaC26H26N8O4S2
Molecular Weight578.68 g/mol
Exact Mass578.15
IUPAC Nameethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3cccnc3)c3ncn(Cc4ccc(S(C)(=O)=O)cc4)c3n2)nc1C
InChIInChI=1S/C26H26N8O4S2/c1-4-38-24(35)21-16(2)30-26(39-21)33-25-31-22(28-13-18-6-5-11-27-12-18)20-23(32-25)34(15-29-20)14-17-7-9-19(10-8-17)40(3,36)37/h5-12,15H,4,13-14H2,1-3H3,(H2,28,30,31,32,33)
InChIKeyQMDWPCDUMJGYEW-UHFFFAOYSA-N
XLogP3.97
TPSA153.88 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 10120940) is ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NCc3cccnc3)c3ncn(Cc4ccc(S(C)(=O)=O)cc4)c3n2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is QMDWPCDUMJGYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O4S2/c1-4-38-24(35)21-16(2)30-26(39-21)33-25-31-22(28-13-18-6-5-11-27-12-18)20-23(32-25)34(15-29-20)14-17-7-9-19(10-8-17)40(3,36)37/h5-12,15H,4,13-14H2,1-3H3,(H2,28,30,31,32,33).
What are the key properties of ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 578.68 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10120940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).