ethyl 2-[[7-ethyl-6-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C29H31N7O4S — CID 10210158

IUPACethyl 2-[[7-ethyl-6-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(OCc4ccccc4)c(OC)c3)c3c(ncn3CC)n2)nc1C
InChIInChI=1S/C29H31N7O4S/c1-5-36-17-31-26-23(36)25(33-28(34-26)35-29-32-18(3)24(41-29)27(37)39-6-2)30-15-20-12-13-21(22(14-20)38-4)40-16-19-10-8-7-9-11-19/h7-14,17H,5-6,15-16H2,1-4H3,(H2,30,32,33,34,35)
InChIKeyFTVWYLXGBZEISK-UHFFFAOYSA-N
MW573.68 g/mol
LogP5.73
Rot. Bonds12

About ethyl 2-[[7-ethyl-6-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[7-ethyl-6-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 10210158) has the molecular formula C29H31N7O4S and a molecular weight of 573.68 g/mol. Its IUPAC name is ethyl 2-[[7-ethyl-6-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[7-ethyl-6-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID10210158
Molecular FormulaC29H31N7O4S
Molecular Weight573.68 g/mol
Exact Mass573.22
IUPAC Nameethyl 2-[[7-ethyl-6-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(OCc4ccccc4)c(OC)c3)c3c(ncn3CC)n2)nc1C
InChIInChI=1S/C29H31N7O4S/c1-5-36-17-31-26-23(36)25(33-28(34-26)35-29-32-18(3)24(41-29)27(37)39-6-2)30-15-20-12-13-21(22(14-20)38-4)40-16-19-10-8-7-9-11-19/h7-14,17H,5-6,15-16H2,1-4H3,(H2,30,32,33,34,35)
InChIKeyFTVWYLXGBZEISK-UHFFFAOYSA-N
XLogP5.73
TPSA125.31 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-ethyl-6-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[7-ethyl-6-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 10210158) is ethyl 2-[[7-ethyl-6-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[7-ethyl-6-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[7-ethyl-6-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NCc3ccc(OCc4ccccc4)c(OC)c3)c3c(ncn3CC)n2)nc1C.
What is the InChIKey of ethyl 2-[[7-ethyl-6-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FTVWYLXGBZEISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O4S/c1-5-36-17-31-26-23(36)25(33-28(34-26)35-29-32-18(3)24(41-29)27(37)39-6-2)30-15-20-12-13-21(22(14-20)38-4)40-16-19-10-8-7-9-11-19/h7-14,17H,5-6,15-16H2,1-4H3,(H2,30,32,33,34,35).
What are the key properties of ethyl 2-[[7-ethyl-6-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[7-ethyl-6-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 573.68 g/mol, XLogP of 5.73, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-ethyl-6-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10210158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).