(E)-3-(3-methoxyphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-7-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]tricyclo[5.3.0.01,3]dec-5-ene-9-carboxamide

C66H58N16O4S3 — CID 159459715

IUPAC(E)-3-(3-methoxyphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-7-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]tricyclo[5.3.0.01,3]dec-5-ene-9-carboxamide
SMILESCOc1cccc(/C=C/C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)C1CC2C=CCC3CC23C1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1cccc2cc[nH]c12
InChIInChI=1S/C23H23N5OS.C22H19N5O2S.C21H16N6OS/c29-21(15-8-16-4-2-5-17-10-23(16,17)9-15)27-18-6-1-3-14(7-18)12-30-22-19-11-26-28-20(19)24-13-25-22;1-29-18-7-3-4-15(11-18)8-9-20(28)26-17-6-2-5-16(10-17)13-30-22-19-12-25-27-21(19)23-14-24-22;28-20(16-6-2-4-14-7-8-22-18(14)16)26-15-5-1-3-13(9-15)11-29-21-17-10-25-27-19(17)23-12-24-21/h1-4,6-7,11,13,15-17H,5,8-10,12H2,(H,27,29)(H,24,25,26,28);2-12,14H,13H2,1H3,(H,26,28)(H,23,24,25,27);1-10,12,22H,11H2,(H,26,28)(H,23,24,25,27)/b;9-8+;
InChIKeyLUKYTWKHFOFABF-NWALZDBPSA-N
MW1235.50 g/mol
LogP13.26
Rot. Bonds17

About (E)-3-(3-methoxyphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-7-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]tricyclo[5.3.0.01,3]dec-5-ene-9-carboxamide

(E)-3-(3-methoxyphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-7-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]tricyclo[5.3.0.01,3]dec-5-ene-9-carboxamide (PubChem CID 159459715) has the molecular formula C66H58N16O4S3 and a molecular weight of 1235.50 g/mol. Its IUPAC name is (E)-3-(3-methoxyphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-7-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]tricyclo[5.3.0.01,3]dec-5-ene-9-carboxamide.

Molecular Properties

Compound Name(E)-3-(3-methoxyphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-7-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]tricyclo[5.3.0.01,3]dec-5-ene-9-carboxamide
PubChem CID159459715
Molecular FormulaC66H58N16O4S3
Molecular Weight1235.50 g/mol
Exact Mass1234.40
IUPAC Name(E)-3-(3-methoxyphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-7-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]tricyclo[5.3.0.01,3]dec-5-ene-9-carboxamide
SMILESCOc1cccc(/C=C/C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)C1CC2C=CCC3CC23C1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1cccc2cc[nH]c12
InChIInChI=1S/C23H23N5OS.C22H19N5O2S.C21H16N6OS/c29-21(15-8-16-4-2-5-17-10-23(16,17)9-15)27-18-6-1-3-14(7-18)12-30-22-19-11-26-28-20(19)24-13-25-22;1-29-18-7-3-4-15(11-18)8-9-20(28)26-17-6-2-5-16(10-17)13-30-22-19-12-25-27-21(19)23-14-24-22;28-20(16-6-2-4-14-7-8-22-18(14)16)26-15-5-1-3-13(9-15)11-29-21-17-10-25-27-19(17)23-12-24-21/h1-4,6-7,11,13,15-17H,5,8-10,12H2,(H,27,29)(H,24,25,26,28);2-12,14H,13H2,1H3,(H,26,28)(H,23,24,25,27);1-10,12,22H,11H2,(H,26,28)(H,23,24,25,27)/b;9-8+;
InChIKeyLUKYTWKHFOFABF-NWALZDBPSA-N
XLogP13.26
TPSA275.70 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001235.50
LogP ≤ 513.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(3-methoxyphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-7-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]tricyclo[5.3.0.01,3]dec-5-ene-9-carboxamide with MolForge

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Related Compounds

2-(2,5-difluorophenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]acetamide;2-hydroxy-N-[3-(pyridin-3-ylmethoxy)phenyl]bicyclo[3.2.1]octane-6-carboxamide;(E)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]but-2-enamide;2,2,3,3-tetramethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide
CID 157140920
3-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]propanamide;3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclohexane-1-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-4-carboxamide
CID 157745651
N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 158318071
N-(2,3-dihydro-1H-inden-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4,6-dimethyl-2-pyridinyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[(2-methoxyphenyl)methyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 159979549
2-hydroxy-3,5-di(propan-2-yl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5-methyl-1-phenyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyrazole-4-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indazole-3-carboxamide
CID 160075943
N-[4-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-butan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 160109757
2-cyano-5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;(E)-3-(2-methoxyphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]oxolane-3-carboxamide
CID 160628862
1-(1,3-dioxoisoindol-5-yl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-(4-phenoxyphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-[2-(3-propan-2-ylphenyl)propan-2-yl]-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea
CID 160761108
2-indol-1-yl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]acetamide;3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;2-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]propanamide
CID 161721702

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxyphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-7-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]tricyclo[5.3.0.01,3]dec-5-ene-9-carboxamide?
The IUPAC name of (E)-3-(3-methoxyphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-7-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]tricyclo[5.3.0.01,3]dec-5-ene-9-carboxamide (CID 159459715) is (E)-3-(3-methoxyphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-7-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]tricyclo[5.3.0.01,3]dec-5-ene-9-carboxamide.
What is the SMILES notation for (E)-3-(3-methoxyphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-7-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]tricyclo[5.3.0.01,3]dec-5-ene-9-carboxamide?
The canonical SMILES for (E)-3-(3-methoxyphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-7-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]tricyclo[5.3.0.01,3]dec-5-ene-9-carboxamide is COc1cccc(/C=C/C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)C1CC2C=CCC3CC23C1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1cccc2cc[nH]c12.
What is the InChIKey of (E)-3-(3-methoxyphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-7-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]tricyclo[5.3.0.01,3]dec-5-ene-9-carboxamide?
The InChIKey is LUKYTWKHFOFABF-NWALZDBPSA-N. The full InChI is InChI=1S/C23H23N5OS.C22H19N5O2S.C21H16N6OS/c29-21(15-8-16-4-2-5-17-10-23(16,17)9-15)27-18-6-1-3-14(7-18)12-30-22-19-11-26-28-20(19)24-13-25-22;1-29-18-7-3-4-15(11-18)8-9-20(28)26-17-6-2-5-16(10-17)13-30-22-19-12-25-27-21(19)23-14-24-22;28-20(16-6-2-4-14-7-8-22-18(14)16)26-15-5-1-3-13(9-15)11-29-21-17-10-25-27-19(17)23-12-24-21/h1-4,6-7,11,13,15-17H,5,8-10,12H2,(H,27,29)(H,24,25,26,28);2-12,14H,13H2,1H3,(H,26,28)(H,23,24,25,27);1-10,12,22H,11H2,(H,26,28)(H,23,24,25,27)/b;9-8+;.
What are the key properties of (E)-3-(3-methoxyphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-7-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]tricyclo[5.3.0.01,3]dec-5-ene-9-carboxamide?
(E)-3-(3-methoxyphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-7-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]tricyclo[5.3.0.01,3]dec-5-ene-9-carboxamide has a molecular weight of 1235.50 g/mol, XLogP of 13.26, 17 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxyphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-7-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]tricyclo[5.3.0.01,3]dec-5-ene-9-carboxamide is sourced from PubChem (CID 159459715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).