4-(diaminomethylideneamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5,6-dichloro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyridine-3-carboxamide;2-hydroxy-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide

C58H47Cl2N19O4S3 — CID 159362178

IUPAC4-(diaminomethylideneamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5,6-dichloro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyridine-3-carboxamide;2-hydroxy-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c(O)c1.NC(N)=Nc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C20H18N8OS.C20H17N5O2S.C18H12Cl2N6OS/c21-20(22)27-14-6-4-13(5-7-14)18(29)26-15-3-1-2-12(8-15)10-30-19-16-9-25-28-17(16)23-11-24-19;1-12-5-6-15(17(26)7-12)19(27)24-14-4-2-3-13(8-14)10-28-20-16-9-23-25-18(16)21-11-22-20;19-14-5-11(6-21-15(14)20)17(27)25-12-3-1-2-10(4-12)8-28-18-13-7-24-26-16(13)22-9-23-18/h1-9,11H,10H2,(H,26,29)(H4,21,22,27)(H,23,24,25,28);2-9,11,26H,10H2,1H3,(H,24,27)(H,21,22,23,25);1-7,9H,8H2,(H,25,27)(H,22,23,24,26)
InChIKeyLIRFDGRASDVAQN-UHFFFAOYSA-N
MW1241.25 g/mol
LogP11.31
Rot. Bonds16

About 4-(diaminomethylideneamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5,6-dichloro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyridine-3-carboxamide;2-hydroxy-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide

4-(diaminomethylideneamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5,6-dichloro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyridine-3-carboxamide;2-hydroxy-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide (PubChem CID 159362178) has the molecular formula C58H47Cl2N19O4S3 and a molecular weight of 1241.25 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5,6-dichloro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyridine-3-carboxamide;2-hydroxy-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(diaminomethylideneamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5,6-dichloro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyridine-3-carboxamide;2-hydroxy-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
PubChem CID159362178
Molecular FormulaC58H47Cl2N19O4S3
Molecular Weight1241.25 g/mol
Exact Mass1239.26
IUPAC Name4-(diaminomethylideneamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5,6-dichloro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyridine-3-carboxamide;2-hydroxy-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c(O)c1.NC(N)=Nc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C20H18N8OS.C20H17N5O2S.C18H12Cl2N6OS/c21-20(22)27-14-6-4-13(5-7-14)18(29)26-15-3-1-2-12(8-15)10-30-19-16-9-25-28-17(16)23-11-24-19;1-12-5-6-15(17(26)7-12)19(27)24-14-4-2-3-13(8-14)10-28-20-16-9-23-25-18(16)21-11-22-20;19-14-5-11(6-21-15(14)20)17(27)25-12-3-1-2-10(4-12)8-28-18-13-7-24-26-16(13)22-9-23-18/h1-9,11H,10H2,(H,26,29)(H4,21,22,27)(H,23,24,25,28);2-9,11,26H,10H2,1H3,(H,24,27)(H,21,22,23,25);1-7,9H,8H2,(H,25,27)(H,22,23,24,26)
InChIKeyLIRFDGRASDVAQN-UHFFFAOYSA-N
XLogP11.31
TPSA348.20 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001241.25
LogP ≤ 511.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-(diaminomethylideneamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5,6-dichloro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyridine-3-carboxamide;2-hydroxy-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide with MolForge

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Related Compounds

4-chloro-2-hydroxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;4-(3-methyl-5-oxo-4H-pyrazol-1-yl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-4H-quinoxaline-2-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]quinoline-2-carboxamide
CID 158204489
3-chloro-4-fluoro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;4-hydroxy-3-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;methyl 3-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]benzoate
CID 158925554

Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5,6-dichloro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyridine-3-carboxamide;2-hydroxy-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The IUPAC name of 4-(diaminomethylideneamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5,6-dichloro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyridine-3-carboxamide;2-hydroxy-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide (CID 159362178) is 4-(diaminomethylideneamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5,6-dichloro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyridine-3-carboxamide;2-hydroxy-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide.
What is the SMILES notation for 4-(diaminomethylideneamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5,6-dichloro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyridine-3-carboxamide;2-hydroxy-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The canonical SMILES for 4-(diaminomethylideneamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5,6-dichloro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyridine-3-carboxamide;2-hydroxy-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c(O)c1.NC(N)=Nc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of 4-(diaminomethylideneamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5,6-dichloro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyridine-3-carboxamide;2-hydroxy-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The InChIKey is LIRFDGRASDVAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8OS.C20H17N5O2S.C18H12Cl2N6OS/c21-20(22)27-14-6-4-13(5-7-14)18(29)26-15-3-1-2-12(8-15)10-30-19-16-9-25-28-17(16)23-11-24-19;1-12-5-6-15(17(26)7-12)19(27)24-14-4-2-3-13(8-14)10-28-20-16-9-23-25-18(16)21-11-22-20;19-14-5-11(6-21-15(14)20)17(27)25-12-3-1-2-10(4-12)8-28-18-13-7-24-26-16(13)22-9-23-18/h1-9,11H,10H2,(H,26,29)(H4,21,22,27)(H,23,24,25,28);2-9,11,26H,10H2,1H3,(H,24,27)(H,21,22,23,25);1-7,9H,8H2,(H,25,27)(H,22,23,24,26).
What are the key properties of 4-(diaminomethylideneamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5,6-dichloro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyridine-3-carboxamide;2-hydroxy-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
4-(diaminomethylideneamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5,6-dichloro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyridine-3-carboxamide;2-hydroxy-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide has a molecular weight of 1241.25 g/mol, XLogP of 11.31, 16 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5,6-dichloro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyridine-3-carboxamide;2-hydroxy-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide is sourced from PubChem (CID 159362178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).