ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate

C23H18FN5O2S — CID 141400570

IUPACethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)ncnc2s1
InChIInChI=1S/C23H18FN5O2S/c1-2-31-23(30)20-10-18-21(25-13-26-22(18)32-20)28-17-6-7-19-15(9-17)11-27-29(19)12-14-4-3-5-16(24)8-14/h3-11,13H,2,12H2,1H3,(H,25,26,28)
InChIKeyTZGOMTNAHSJRCE-UHFFFAOYSA-N
MW447.50 g/mol
LogP5.15
Rot. Bonds6

About ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 141400570) has the molecular formula C23H18FN5O2S and a molecular weight of 447.50 g/mol. Its IUPAC name is ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID141400570
Molecular FormulaC23H18FN5O2S
Molecular Weight447.50 g/mol
Exact Mass447.12
IUPAC Nameethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)ncnc2s1
InChIInChI=1S/C23H18FN5O2S/c1-2-31-23(30)20-10-18-21(25-13-26-22(18)32-20)28-17-6-7-19-15(9-17)11-27-29(19)12-14-4-3-5-16(24)8-14/h3-11,13H,2,12H2,1H3,(H,25,26,28)
InChIKeyTZGOMTNAHSJRCE-UHFFFAOYSA-N
XLogP5.15
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

Ethyl 2,5-dimethyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2432977
Pyrimidin-2-ylsulfanylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4782545
Ethyl 5-methyl-4-[(1-methylpyrazol-3-yl)amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 16258499
Ethyl 4-(5-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 3693859
ethyl 2-(2-((1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)thio)acetamido)benzoate
CID 16832336
Ethyl 5-methyl-2-(3-pyridyl)-4-(3,4,5-trifluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 129903334
4-[1-(3-Fluoro-benzyl)-1H-indazol-5-ylamino]-5-methyl-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester
CID 11655192
ethyl 4-(5-(7-(trifluoromethyl)quinolin-4-ylthio)pentylamino)-1-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 57685543
Ethyl 7-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate
CID 57808653
7-[1-[(3-Fluorophenyl)methyl]indazol-5-yl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
CID 57808732
Diethyl 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propanedioate
CID 59380502
Ethyl 2-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 68232404

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate (CID 141400570) is ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2c(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)ncnc2s1.
What is the InChIKey of ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is TZGOMTNAHSJRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O2S/c1-2-31-23(30)20-10-18-21(25-13-26-22(18)32-20)28-17-6-7-19-15(9-17)11-27-29(19)12-14-4-3-5-16(24)8-14/h3-11,13H,2,12H2,1H3,(H,25,26,28).
What are the key properties of ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 447.50 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 141400570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).