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

C60H47ClFN15O6S3 — CID 158925554

IUPAC3-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
SMILESCOC(=O)c1cccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1.Cc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)ccc1O.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H17N5O3S.C20H17N5O2S.C19H13ClFN5OS/c1-29-21(28)15-6-3-5-14(9-15)19(27)25-16-7-2-4-13(8-16)11-30-20-17-10-24-26-18(17)22-12-23-20;1-12-7-14(5-6-17(12)26)19(27)24-15-4-2-3-13(8-15)10-28-20-16-9-23-25-18(16)21-11-22-20;20-15-7-12(4-5-16(15)21)18(27)25-13-3-1-2-11(6-13)9-28-19-14-8-24-26-17(14)22-10-23-19/h2-10,12H,11H2,1H3,(H,25,27)(H,22,23,24,26);2-9,11,26H,10H2,1H3,(H,24,27)(H,21,22,23,25);1-8,10H,9H2,(H,25,27)(H,22,23,24,26)
InChIKeyJIJXDKHINKECCX-UHFFFAOYSA-N
MW1224.79 g/mol
LogP12.29
Rot. Bonds16

About 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

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 (PubChem CID 158925554) has the molecular formula C60H47ClFN15O6S3 and a molecular weight of 1224.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID158925554
Molecular FormulaC60H47ClFN15O6S3
Molecular Weight1224.79 g/mol
Exact Mass1223.27
IUPAC Name3-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
SMILESCOC(=O)c1cccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1.Cc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)ccc1O.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H17N5O3S.C20H17N5O2S.C19H13ClFN5OS/c1-29-21(28)15-6-3-5-14(9-15)19(27)25-16-7-2-4-13(8-16)11-30-20-17-10-24-26-18(17)22-12-23-20;1-12-7-14(5-6-17(12)26)19(27)24-15-4-2-3-13(8-15)10-28-20-16-9-23-25-18(16)21-11-22-20;20-15-7-12(4-5-16(15)21)18(27)25-13-3-1-2-11(6-13)9-28-19-14-8-24-26-17(14)22-10-23-19/h2-10,12H,11H2,1H3,(H,25,27)(H,22,23,24,26);2-9,11,26H,10H2,1H3,(H,24,27)(H,21,22,23,25);1-8,10H,9H2,(H,25,27)(H,22,23,24,26)
InChIKeyJIJXDKHINKECCX-UHFFFAOYSA-N
XLogP12.29
TPSA297.21 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001224.79
LogP ≤ 512.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Analyze 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 with MolForge

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Related Compounds

bis(6-amino-5-methanimidoyl-1H-pyrimidine-4-thione);bis((3-aminophenyl)methanol);bis(3-(chloromethyl)aniline);bis(4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide);bis(3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)aniline);bis(thionyl dichloride)
CID 157230163
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
3-(carbamothioylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3-fluoro-4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]thiophene-2-carboxamide
CID 159696422
3-tert-butyl-4-hydroxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;[2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]phenyl] acetate;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyridine-3-carboxamide
CID 161993739

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1.Cc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)ccc1O.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is JIJXDKHINKECCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S.C20H17N5O2S.C19H13ClFN5OS/c1-29-21(28)15-6-3-5-14(9-15)19(27)25-16-7-2-4-13(8-16)11-30-20-17-10-24-26-18(17)22-12-23-20;1-12-7-14(5-6-17(12)26)19(27)24-15-4-2-3-13(8-15)10-28-20-16-9-23-25-18(16)21-11-22-20;20-15-7-12(4-5-16(15)21)18(27)25-13-3-1-2-11(6-13)9-28-19-14-8-24-26-17(14)22-10-23-19/h2-10,12H,11H2,1H3,(H,25,27)(H,22,23,24,26);2-9,11,26H,10H2,1H3,(H,24,27)(H,21,22,23,25);1-8,10H,9H2,(H,25,27)(H,22,23,24,26).
What are the key properties of 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?
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 has a molecular weight of 1224.79 g/mol, XLogP of 12.29, 16 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158925554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).