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

C27H34N8O5S2 — CID 10167892

IUPACethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(3-morpholin-4-ylpropylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCCCN3CCOCC3)c3ncn(Cc4ccc(S(C)(=O)=O)cc4)c3n2)nc1C
InChIInChI=1S/C27H34N8O5S2/c1-4-40-25(36)22-18(2)30-27(41-22)33-26-31-23(28-10-5-11-34-12-14-39-15-13-34)21-24(32-26)35(17-29-21)16-19-6-8-20(9-7-19)42(3,37)38/h6-9,17H,4-5,10-16H2,1-3H3,(H2,28,30,31,32,33)
InChIKeyPXQNGPPERVCGJJ-UHFFFAOYSA-N
MW614.75 g/mol
LogP3.10
Rot. Bonds12

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

ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(3-morpholin-4-ylpropylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 10167892) has the molecular formula C27H34N8O5S2 and a molecular weight of 614.75 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(3-morpholin-4-ylpropylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(3-morpholin-4-ylpropylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID10167892
Molecular FormulaC27H34N8O5S2
Molecular Weight614.75 g/mol
Exact Mass614.21
IUPAC Nameethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(3-morpholin-4-ylpropylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCCCN3CCOCC3)c3ncn(Cc4ccc(S(C)(=O)=O)cc4)c3n2)nc1C
InChIInChI=1S/C27H34N8O5S2/c1-4-40-25(36)22-18(2)30-27(41-22)33-26-31-23(28-10-5-11-34-12-14-39-15-13-34)21-24(32-26)35(17-29-21)16-19-6-8-20(9-7-19)42(3,37)38/h6-9,17H,4-5,10-16H2,1-3H3,(H2,28,30,31,32,33)
InChIKeyPXQNGPPERVCGJJ-UHFFFAOYSA-N
XLogP3.10
TPSA153.46 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(3-morpholin-4-ylpropylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(3-morpholin-4-ylpropylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 10167892) is ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(3-morpholin-4-ylpropylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(3-morpholin-4-ylpropylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(3-morpholin-4-ylpropylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NCCCN3CCOCC3)c3ncn(Cc4ccc(S(C)(=O)=O)cc4)c3n2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(3-morpholin-4-ylpropylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is PXQNGPPERVCGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O5S2/c1-4-40-25(36)22-18(2)30-27(41-22)33-26-31-23(28-10-5-11-34-12-14-39-15-13-34)21-24(32-26)35(17-29-21)16-19-6-8-20(9-7-19)42(3,37)38/h6-9,17H,4-5,10-16H2,1-3H3,(H2,28,30,31,32,33).
What are the key properties of ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(3-morpholin-4-ylpropylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(3-morpholin-4-ylpropylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 614.75 g/mol, XLogP of 3.10, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(3-morpholin-4-ylpropylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10167892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).