3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5-bromo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide

C58H43Br2N17O4S4 — CID 159611322

IUPAC3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5-bromo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc1Br.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1ccc(Br)o1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1csc(-c2cccnc2)n1
InChIInChI=1S/C21H15N7OS2.C20H16BrN5OS.C17H12BrN5O2S/c29-19(17-11-31-20(27-17)14-4-2-6-22-8-14)26-15-5-1-3-13(7-15)10-30-21-16-9-25-28-18(16)23-12-24-21;1-12-5-6-14(8-17(12)21)19(27)25-15-4-2-3-13(7-15)10-28-20-16-9-24-26-18(16)22-11-23-20;18-14-5-4-13(25-14)16(24)22-11-3-1-2-10(6-11)8-26-17-12-7-21-23-15(12)19-9-20-17/h1-9,11-12H,10H2,(H,26,29)(H,23,24,25,28);2-9,11H,10H2,1H3,(H,25,27)(H,22,23,24,26);1-7,9H,8H2,(H,22,24)(H,19,20,21,23)
InChIKeyMMSNLFZFSJCRCA-UHFFFAOYSA-N
MW1330.17 g/mol
LogP13.64
Rot. Bonds16

About 3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5-bromo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide

3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5-bromo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide (PubChem CID 159611322) has the molecular formula C58H43Br2N17O4S4 and a molecular weight of 1330.17 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5-bromo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5-bromo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
PubChem CID159611322
Molecular FormulaC58H43Br2N17O4S4
Molecular Weight1330.17 g/mol
Exact Mass1327.09
IUPAC Name3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5-bromo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc1Br.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1ccc(Br)o1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1csc(-c2cccnc2)n1
InChIInChI=1S/C21H15N7OS2.C20H16BrN5OS.C17H12BrN5O2S/c29-19(17-11-31-20(27-17)14-4-2-6-22-8-14)26-15-5-1-3-13(7-15)10-30-21-16-9-25-28-18(16)23-12-24-21;1-12-5-6-14(8-17(12)21)19(27)25-15-4-2-3-13(7-15)10-28-20-16-9-24-26-18(16)22-11-23-20;18-14-5-4-13(25-14)16(24)22-11-3-1-2-10(6-11)8-26-17-12-7-21-23-15(12)19-9-20-17/h1-9,11-12H,10H2,(H,26,29)(H,23,24,25,28);2-9,11H,10H2,1H3,(H,25,27)(H,22,23,24,26);1-7,9H,8H2,(H,22,24)(H,19,20,21,23)
InChIKeyMMSNLFZFSJCRCA-UHFFFAOYSA-N
XLogP13.64
TPSA289.60 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001330.17
LogP ≤ 513.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze 3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5-bromo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5-bromo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5-bromo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide (CID 159611322) is 3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5-bromo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5-bromo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5-bromo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide is Cc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc1Br.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1ccc(Br)o1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1csc(-c2cccnc2)n1.
What is the InChIKey of 3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5-bromo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The InChIKey is MMSNLFZFSJCRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N7OS2.C20H16BrN5OS.C17H12BrN5O2S/c29-19(17-11-31-20(27-17)14-4-2-6-22-8-14)26-15-5-1-3-13(7-15)10-30-21-16-9-25-28-18(16)23-12-24-21;1-12-5-6-14(8-17(12)21)19(27)25-15-4-2-3-13(7-15)10-28-20-16-9-24-26-18(16)22-11-23-20;18-14-5-4-13(25-14)16(24)22-11-3-1-2-10(6-11)8-26-17-12-7-21-23-15(12)19-9-20-17/h1-9,11-12H,10H2,(H,26,29)(H,23,24,25,28);2-9,11H,10H2,1H3,(H,25,27)(H,22,23,24,26);1-7,9H,8H2,(H,22,24)(H,19,20,21,23).
What are the key properties of 3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5-bromo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5-bromo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide has a molecular weight of 1330.17 g/mol, XLogP of 13.64, 16 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5-bromo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 159611322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).