ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

C22H22N6O4S2 — CID 10278556

IUPACethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(S(C)(=O)=O)cc3)c3cccnc3n2)nc1C
InChIInChI=1S/C22H22N6O4S2/c1-4-32-20(29)17-13(2)25-22(33-17)28-21-26-18-16(6-5-11-23-18)19(27-21)24-12-14-7-9-15(10-8-14)34(3,30)31/h5-11H,4,12H2,1-3H3,(H2,23,24,25,26,27,28)
InChIKeyQGBXXYWVSRBGLK-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.73
Rot. Bonds8

About ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 10278556) has the molecular formula C22H22N6O4S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID10278556
Molecular FormulaC22H22N6O4S2
Molecular Weight498.59 g/mol
Exact Mass498.11
IUPAC Nameethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(S(C)(=O)=O)cc3)c3cccnc3n2)nc1C
InChIInChI=1S/C22H22N6O4S2/c1-4-32-20(29)17-13(2)25-22(33-17)28-21-26-18-16(6-5-11-23-18)19(27-21)24-12-14-7-9-15(10-8-14)34(3,30)31/h5-11H,4,12H2,1-3H3,(H2,23,24,25,26,27,28)
InChIKeyQGBXXYWVSRBGLK-UHFFFAOYSA-N
XLogP3.73
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 10278556) is ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NCc3ccc(S(C)(=O)=O)cc3)c3cccnc3n2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is QGBXXYWVSRBGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S2/c1-4-32-20(29)17-13(2)25-22(33-17)28-21-26-18-16(6-5-11-23-18)19(27-21)24-12-14-7-9-15(10-8-14)34(3,30)31/h5-11H,4,12H2,1-3H3,(H2,23,24,25,26,27,28).
What are the key properties of ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 498.59 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10278556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).