ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

C21H25N7O4S2 — CID 10278814

IUPACethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc3c(c(NCc4ccc(S(N)(=O)=O)cc4)n2)CNCC3)nc1C
InChIInChI=1S/C21H25N7O4S2/c1-3-32-19(29)17-12(2)25-21(33-17)28-20-26-16-8-9-23-11-15(16)18(27-20)24-10-13-4-6-14(7-5-13)34(22,30)31/h4-7,23H,3,8-11H2,1-2H3,(H2,22,30,31)(H2,24,25,26,27,28)
InChIKeyZAFOPCAQOOXCKM-UHFFFAOYSA-N
MW503.61 g/mol
LogP2.07
Rot. Bonds8

About ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 10278814) has the molecular formula C21H25N7O4S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID10278814
Molecular FormulaC21H25N7O4S2
Molecular Weight503.61 g/mol
Exact Mass503.14
IUPAC Nameethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc3c(c(NCc4ccc(S(N)(=O)=O)cc4)n2)CNCC3)nc1C
InChIInChI=1S/C21H25N7O4S2/c1-3-32-19(29)17-12(2)25-21(33-17)28-20-26-16-8-9-23-11-15(16)18(27-20)24-10-13-4-6-14(7-5-13)34(22,30)31/h4-7,23H,3,8-11H2,1-2H3,(H2,22,30,31)(H2,24,25,26,27,28)
InChIKeyZAFOPCAQOOXCKM-UHFFFAOYSA-N
XLogP2.07
TPSA161.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 10278814) is ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc3c(c(NCc4ccc(S(N)(=O)=O)cc4)n2)CNCC3)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is ZAFOPCAQOOXCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O4S2/c1-3-32-19(29)17-12(2)25-21(33-17)28-20-26-16-8-9-23-11-15(16)18(27-20)24-10-13-4-6-14(7-5-13)34(22,30)31/h4-7,23H,3,8-11H2,1-2H3,(H2,22,30,31)(H2,24,25,26,27,28).
What are the key properties of ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 503.61 g/mol, XLogP of 2.07, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10278814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).