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

C60H52N16O6S3 — CID 160628862

IUPAC2-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
SMILESCOc1ccc(C#N)c(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1.COc1ccccc1/C=C/C(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)C1CCOC1
InChIInChI=1S/C22H19N5O2S.C21H16N6O2S.C17H17N5O2S/c1-29-19-8-3-2-6-16(19)9-10-20(28)26-17-7-4-5-15(11-17)13-30-22-18-12-25-27-21(18)23-14-24-22;1-29-16-6-5-14(9-22)17(8-16)20(28)26-15-4-2-3-13(7-15)11-30-21-18-10-25-27-19(18)23-12-24-21;23-16(12-4-5-24-8-12)21-13-3-1-2-11(6-13)9-25-17-14-7-20-22-15(14)18-10-19-17/h2-12,14H,13H2,1H3,(H,26,28)(H,23,24,25,27);2-8,10,12H,11H2,1H3,(H,26,28)(H,23,24,25,27);1-3,6-7,10,12H,4-5,8-9H2,(H,21,23)(H,18,19,20,22)/b10-9+;;
InChIKeyRHQWXJLZTZBBAQ-TTWKNDKESA-N
MW1189.38 g/mol
LogP10.70
Rot. Bonds18

About 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

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 (PubChem CID 160628862) has the molecular formula C60H52N16O6S3 and a molecular weight of 1189.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID160628862
Molecular FormulaC60H52N16O6S3
Molecular Weight1189.38 g/mol
Exact Mass1188.34
IUPAC Name2-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
SMILESCOc1ccc(C#N)c(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1.COc1ccccc1/C=C/C(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)C1CCOC1
InChIInChI=1S/C22H19N5O2S.C21H16N6O2S.C17H17N5O2S/c1-29-19-8-3-2-6-16(19)9-10-20(28)26-17-7-4-5-15(11-17)13-30-22-18-12-25-27-21(18)23-14-24-22;1-29-16-6-5-14(9-22)17(8-16)20(28)26-15-4-2-3-13(7-15)11-30-21-18-10-25-27-19(18)23-12-24-21;23-16(12-4-5-24-8-12)21-13-3-1-2-11(6-13)9-25-17-14-7-20-22-15(14)18-10-19-17/h2-12,14H,13H2,1H3,(H,26,28)(H,23,24,25,27);2-8,10,12H,11H2,1H3,(H,26,28)(H,23,24,25,27);1-3,6-7,10,12H,4-5,8-9H2,(H,21,23)(H,18,19,20,22)/b10-9+;;
InChIKeyRHQWXJLZTZBBAQ-TTWKNDKESA-N
XLogP10.70
TPSA302.16 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001189.38
LogP ≤ 510.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C#N)c(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1.COc1ccccc1/C=C/C(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)C1CCOC1.
What is the InChIKey of 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?
The InChIKey is RHQWXJLZTZBBAQ-TTWKNDKESA-N. The full InChI is InChI=1S/C22H19N5O2S.C21H16N6O2S.C17H17N5O2S/c1-29-19-8-3-2-6-16(19)9-10-20(28)26-17-7-4-5-15(11-17)13-30-22-18-12-25-27-21(18)23-14-24-22;1-29-16-6-5-14(9-22)17(8-16)20(28)26-15-4-2-3-13(7-15)11-30-21-18-10-25-27-19(18)23-12-24-21;23-16(12-4-5-24-8-12)21-13-3-1-2-11(6-13)9-25-17-14-7-20-22-15(14)18-10-19-17/h2-12,14H,13H2,1H3,(H,26,28)(H,23,24,25,27);2-8,10,12H,11H2,1H3,(H,26,28)(H,23,24,25,27);1-3,6-7,10,12H,4-5,8-9H2,(H,21,23)(H,18,19,20,22)/b10-9+;;.
What are the key properties of 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?
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 has a molecular weight of 1189.38 g/mol, XLogP of 10.70, 18 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160628862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).