2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine;(4-methylsulfonylphenyl)boronic acid

C34H36BClN10O6S2 — CID 159459470

IUPAC2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine;(4-methylsulfonylphenyl)boronic acid
SMILESCS(=O)(=O)c1ccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1.CS(=O)(=O)c1ccc(B(O)O)cc1.Clc1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C17H17N5O2S.C10H10ClN5.C7H9BO4S/c1-25(23,24)13-6-4-12(5-7-13)17-18-9-8-15(20-17)19-16-10-14(21-22-16)11-2-3-11;11-10-12-4-3-8(14-10)13-9-5-7(15-16-9)6-1-2-6;1-13(11,12)7-4-2-6(3-5-7)8(9)10/h4-11H,2-3H2,1H3,(H2,18,19,20,21,22);3-6H,1-2H2,(H2,12,13,14,15,16);2-5,9-10H,1H3
InChIKeyLUKDWJZOCHTCLM-UHFFFAOYSA-N
MW791.13 g/mol
LogP4.14
Rot. Bonds10

About 2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine;(4-methylsulfonylphenyl)boronic acid

2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine;(4-methylsulfonylphenyl)boronic acid (PubChem CID 159459470) has the molecular formula C34H36BClN10O6S2 and a molecular weight of 791.13 g/mol. Its IUPAC name is 2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine;(4-methylsulfonylphenyl)boronic acid.

Molecular Properties

Compound Name2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine;(4-methylsulfonylphenyl)boronic acid
PubChem CID159459470
Molecular FormulaC34H36BClN10O6S2
Molecular Weight791.13 g/mol
Exact Mass790.20
IUPAC Name2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine;(4-methylsulfonylphenyl)boronic acid
SMILESCS(=O)(=O)c1ccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1.CS(=O)(=O)c1ccc(B(O)O)cc1.Clc1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C17H17N5O2S.C10H10ClN5.C7H9BO4S/c1-25(23,24)13-6-4-12(5-7-13)17-18-9-8-15(20-17)19-16-10-14(21-22-16)11-2-3-11;11-10-12-4-3-8(14-10)13-9-5-7(15-16-9)6-1-2-6;1-13(11,12)7-4-2-6(3-5-7)8(9)10/h4-11H,2-3H2,1H3,(H2,18,19,20,21,22);3-6H,1-2H2,(H2,12,13,14,15,16);2-5,9-10H,1H3
InChIKeyLUKDWJZOCHTCLM-UHFFFAOYSA-N
XLogP4.14
TPSA241.72 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.13
LogP ≤ 54.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine;(4-methylsulfonylphenyl)boronic acid with MolForge

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Related Compounds

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(3-methylsulfonylphenyl)pyrimidin-4-amine
CID 70695925
N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-amine
CID 50943144
N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-(4-methylsulfinylphenyl)pyrimidin-4-amine
CID 144136510
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[[4-[(2-fluorophenyl)sulfonylmethyl]phenyl]methyl]piperazin-1-yl]pyrimidin-4-amine
CID 160682563
2-[5-cyclopropyl-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-(2,6-difluoro-4-methylsulfonylphenyl)acetonitrile
CID 169155674
5-cyclopropyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
CID 169155781
5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidine-2,4-diamine
CID 169155790
6-(1-cyclohexylpyrazol-4-yl)-5-cyclopropyl-2-N-(2,5-difluoro-4-methylsulfonylphenyl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 169155830
5-cyclopropyl-2-N-(2-fluoro-4-methylsulfonylphenyl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidine-2,4-diamine
CID 169155842
5-cyclopropyl-2-N-ethyl-2-N-(2-fluoro-4-methylsulfonylphenyl)-6-(1-methylpyrazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 169155866
5-cyclopropyl-2-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-2-N-methyl-6-(1-methylpyrazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 169155871
5-cyclopropyl-2-N-(2-fluoro-4-methylsulfonylphenyl)-6-(1-methylpyrazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 169155899

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine;(4-methylsulfonylphenyl)boronic acid?
The IUPAC name of 2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine;(4-methylsulfonylphenyl)boronic acid (CID 159459470) is 2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine;(4-methylsulfonylphenyl)boronic acid.
What is the SMILES notation for 2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine;(4-methylsulfonylphenyl)boronic acid?
The canonical SMILES for 2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine;(4-methylsulfonylphenyl)boronic acid is CS(=O)(=O)c1ccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1.CS(=O)(=O)c1ccc(B(O)O)cc1.Clc1nccc(Nc2cc(C3CC3)[nH]n2)n1.
What is the InChIKey of 2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine;(4-methylsulfonylphenyl)boronic acid?
The InChIKey is LUKDWJZOCHTCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S.C10H10ClN5.C7H9BO4S/c1-25(23,24)13-6-4-12(5-7-13)17-18-9-8-15(20-17)19-16-10-14(21-22-16)11-2-3-11;11-10-12-4-3-8(14-10)13-9-5-7(15-16-9)6-1-2-6;1-13(11,12)7-4-2-6(3-5-7)8(9)10/h4-11H,2-3H2,1H3,(H2,18,19,20,21,22);3-6H,1-2H2,(H2,12,13,14,15,16);2-5,9-10H,1H3.
What are the key properties of 2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine;(4-methylsulfonylphenyl)boronic acid?
2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine;(4-methylsulfonylphenyl)boronic acid has a molecular weight of 791.13 g/mol, XLogP of 4.14, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine;(4-methylsulfonylphenyl)boronic acid is sourced from PubChem (CID 159459470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).