5-[2-[6-[3-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]sulfonylbutan-2-yl]-3-pyridinyl]ethynyl]-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-2-amine

C42H39N9O4S2 — CID 143932911

IUPAC5-[2-[6-[3-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]sulfonylbutan-2-yl]-3-pyridinyl]ethynyl]-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-2-amine
SMILESCCS(=O)(=O)c1ccc(-c2nc(N)nc(C)c2C#Cc2ccc(C(C)C(C)S(=O)(=O)c3ccc(-c4nc(N)nc(C)c4C#Cc4ccc(N)nc4)cc3)nc2)cc1
InChIInChI=1S/C42H39N9O4S2/c1-6-56(52,53)33-15-11-31(12-16-33)39-35(26(3)48-41(44)50-39)19-7-29-9-21-37(46-23-29)25(2)28(5)57(54,55)34-17-13-32(14-18-34)40-36(27(4)49-42(45)51-40)20-8-30-10-22-38(43)47-24-30/h9-18,21-25,28H,6H2,1-5H3,(H2,43,47)(H2,44,48,50)(H2,45,49,51)
InChIKeyGWDLEMKLTKLCOI-UHFFFAOYSA-N
MW797.97 g/mol
LogP5.31
Rot. Bonds8

About 5-[2-[6-[3-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]sulfonylbutan-2-yl]-3-pyridinyl]ethynyl]-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-2-amine

5-[2-[6-[3-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]sulfonylbutan-2-yl]-3-pyridinyl]ethynyl]-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-2-amine (PubChem CID 143932911) has the molecular formula C42H39N9O4S2 and a molecular weight of 797.97 g/mol. Its IUPAC name is 5-[2-[6-[3-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]sulfonylbutan-2-yl]-3-pyridinyl]ethynyl]-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-[6-[3-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]sulfonylbutan-2-yl]-3-pyridinyl]ethynyl]-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-2-amine
PubChem CID143932911
Molecular FormulaC42H39N9O4S2
Molecular Weight797.97 g/mol
Exact Mass797.26
IUPAC Name5-[2-[6-[3-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]sulfonylbutan-2-yl]-3-pyridinyl]ethynyl]-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-2-amine
SMILESCCS(=O)(=O)c1ccc(-c2nc(N)nc(C)c2C#Cc2ccc(C(C)C(C)S(=O)(=O)c3ccc(-c4nc(N)nc(C)c4C#Cc4ccc(N)nc4)cc3)nc2)cc1
InChIInChI=1S/C42H39N9O4S2/c1-6-56(52,53)33-15-11-31(12-16-33)39-35(26(3)48-41(44)50-39)19-7-29-9-21-37(46-23-29)25(2)28(5)57(54,55)34-17-13-32(14-18-34)40-36(27(4)49-42(45)51-40)20-8-30-10-22-38(43)47-24-30/h9-18,21-25,28H,6H2,1-5H3,(H2,43,47)(H2,44,48,50)(H2,45,49,51)
InChIKeyGWDLEMKLTKLCOI-UHFFFAOYSA-N
XLogP5.31
TPSA223.68 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.97
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-[2-[6-[3-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]sulfonylbutan-2-yl]-3-pyridinyl]ethynyl]-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-2-amine 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

N-benzyl-6-[(phenylsulfonyl)methyl]-2-(2-pyridinyl)-4-pyrimidinamine
CID 1471776
N-Benzyl-6-((phenylsulfonyl)methyl)-2-(4-pyridinyl)-4-pyrimidinamine
CID 2769215
7-(2-Aminopyrimidin-4-yl)-4-(4-propan-2-ylsulfonylphenyl)isoquinolin-1-amine
CID 91800632
2-N-methyl-4-N-[(4-methylsulfonylphenyl)methyl]-6-pyridin-2-ylpyrimidine-2,4-diamine
CID 118716416
6-(5-methyl-2-pyridinyl)-N-[1-(4-methylsulfonylphenyl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 25033013
5-((4-Ethyl-6-(4-(methylsulfonyl)phenyl)pyrimidin-5-yl)ethynyl)pyridin-2-amine
CID 58072685
4-Ethyl-5-((6-methylpyridin-3-yl)ethynyl)-6-(4-(methylsulfonyl)phenyl)pyrimidine
CID 58072754
5-((4-Methyl-6-(4-(methylsulfonyl)phenyl)pyrimidin-5-yl)ethynyl)pyridin-2-amine
CID 58073050
4-(4-Fluorophenyl)-5-(4-(methylsulfonyl)phenyl)-2-(pyridin-2-ylmethyl)pyrimidine
CID 45271129
5-(4-Methylsulfonylphenyl)-3-[6-(4-methylsulfonylphenyl)-3-pyridyl]pyridin-2-amine
CID 71594254
4-(4-Methylsulfonylphenyl)-5-phenyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine
CID 24959024
4-(4-Methylsulfonylphenyl)-5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine
CID 24959027

Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-[3-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]sulfonylbutan-2-yl]-3-pyridinyl]ethynyl]-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-2-amine?
The IUPAC name of 5-[2-[6-[3-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]sulfonylbutan-2-yl]-3-pyridinyl]ethynyl]-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-2-amine (CID 143932911) is 5-[2-[6-[3-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]sulfonylbutan-2-yl]-3-pyridinyl]ethynyl]-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-2-amine.
What is the SMILES notation for 5-[2-[6-[3-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]sulfonylbutan-2-yl]-3-pyridinyl]ethynyl]-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-2-amine?
The canonical SMILES for 5-[2-[6-[3-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]sulfonylbutan-2-yl]-3-pyridinyl]ethynyl]-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-2-amine is CCS(=O)(=O)c1ccc(-c2nc(N)nc(C)c2C#Cc2ccc(C(C)C(C)S(=O)(=O)c3ccc(-c4nc(N)nc(C)c4C#Cc4ccc(N)nc4)cc3)nc2)cc1.
What is the InChIKey of 5-[2-[6-[3-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]sulfonylbutan-2-yl]-3-pyridinyl]ethynyl]-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-2-amine?
The InChIKey is GWDLEMKLTKLCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N9O4S2/c1-6-56(52,53)33-15-11-31(12-16-33)39-35(26(3)48-41(44)50-39)19-7-29-9-21-37(46-23-29)25(2)28(5)57(54,55)34-17-13-32(14-18-34)40-36(27(4)49-42(45)51-40)20-8-30-10-22-38(43)47-24-30/h9-18,21-25,28H,6H2,1-5H3,(H2,43,47)(H2,44,48,50)(H2,45,49,51).
What are the key properties of 5-[2-[6-[3-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]sulfonylbutan-2-yl]-3-pyridinyl]ethynyl]-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-2-amine?
5-[2-[6-[3-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]sulfonylbutan-2-yl]-3-pyridinyl]ethynyl]-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-2-amine has a molecular weight of 797.97 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-[3-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]sulfonylbutan-2-yl]-3-pyridinyl]ethynyl]-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-2-amine is sourced from PubChem (CID 143932911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).