3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N'-methylcarbamimidothioate

C35H33Br2ClN10S — CID 142869780

IUPAC3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N'-methylcarbamimidothioate
SMILESC/N=C(/Nc1cc(-c2ccccc2)nc2c(Br)cnn12)SC.CC.Clc1ccc(-c2cc(NCc3cccnc3)n3ncc(Br)c3n2)cc1
InChIInChI=1S/C18H13BrClN5.C15H14BrN5S.C2H6/c19-15-11-23-25-17(22-10-12-2-1-7-21-9-12)8-16(24-18(15)25)13-3-5-14(20)6-4-13;1-17-15(22-2)20-13-8-12(10-6-4-3-5-7-10)19-14-11(16)9-18-21(13)14;1-2/h1-9,11,22H,10H2;3-9H,1-2H3,(H,17,20);1-2H3
InChIKeyRJBUPIMZCBAMAU-UHFFFAOYSA-N
MW821.05 g/mol
LogP9.77
Rot. Bonds6

About 3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N'-methylcarbamimidothioate

3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N'-methylcarbamimidothioate (PubChem CID 142869780) has the molecular formula C35H33Br2ClN10S and a molecular weight of 821.05 g/mol. Its IUPAC name is 3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N'-methylcarbamimidothioate
PubChem CID142869780
Molecular FormulaC35H33Br2ClN10S
Molecular Weight821.05 g/mol
Exact Mass818.07
IUPAC Name3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N'-methylcarbamimidothioate
SMILESC/N=C(/Nc1cc(-c2ccccc2)nc2c(Br)cnn12)SC.CC.Clc1ccc(-c2cc(NCc3cccnc3)n3ncc(Br)c3n2)cc1
InChIInChI=1S/C18H13BrClN5.C15H14BrN5S.C2H6/c19-15-11-23-25-17(22-10-12-2-1-7-21-9-12)8-16(24-18(15)25)13-3-5-14(20)6-4-13;1-17-15(22-2)20-13-8-12(10-6-4-3-5-7-10)19-14-11(16)9-18-21(13)14;1-2/h1-9,11,22H,10H2;3-9H,1-2H3,(H,17,20);1-2H3
InChIKeyRJBUPIMZCBAMAU-UHFFFAOYSA-N
XLogP9.77
TPSA109.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.05
LogP ≤ 59.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N'-methylcarbamimidothioate with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-chlorophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 3266722
3-(4-chlorophenyl)-5-methyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1835852
3-bromo-5-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 9909749
(R)-3-(6-(1-(4-chlorophenyl)ethylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44158549
3-(6-(4-Chlorobenzylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44159711
8-(5-chloro-3-pyridinyl)-N-(1-ethyl-4,5,6,7-tetrahydroindazol-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 142607816
8-(4-chlorophenyl)-N-(1-ethyl-4,5,6,7-tetrahydroindazol-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 145961774
6-N-[(4-chlorophenyl)methyl]-1-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168279814
6-N-[(4-chlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168281579
6-N-[(4-chlorophenyl)methyl]-1-cyclohexyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168287901
6-N-[(4-chlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168291781
4-(3-(4-chloro-3-fluorobenzyl)-5-methyl-4,5-dihydro-3H-1,2,2a1,5-tetraazaacenaphthylen-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 118146400

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N'-methylcarbamimidothioate?
The IUPAC name of 3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N'-methylcarbamimidothioate (CID 142869780) is 3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N'-methylcarbamimidothioate.
What is the SMILES notation for 3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N'-methylcarbamimidothioate?
The canonical SMILES for 3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N'-methylcarbamimidothioate is C/N=C(/Nc1cc(-c2ccccc2)nc2c(Br)cnn12)SC.CC.Clc1ccc(-c2cc(NCc3cccnc3)n3ncc(Br)c3n2)cc1.
What is the InChIKey of 3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N'-methylcarbamimidothioate?
The InChIKey is RJBUPIMZCBAMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClN5.C15H14BrN5S.C2H6/c19-15-11-23-25-17(22-10-12-2-1-7-21-9-12)8-16(24-18(15)25)13-3-5-14(20)6-4-13;1-17-15(22-2)20-13-8-12(10-6-4-3-5-7-10)19-14-11(16)9-18-21(13)14;1-2/h1-9,11,22H,10H2;3-9H,1-2H3,(H,17,20);1-2H3.
What are the key properties of 3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N'-methylcarbamimidothioate?
3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N'-methylcarbamimidothioate has a molecular weight of 821.05 g/mol, XLogP of 9.77, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N'-methylcarbamimidothioate is sourced from PubChem (CID 142869780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).