tris(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]pyrazol-1-yl]-2-methylpropan-2-ol);1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol

C95H107Cl4N25O4 — CID 158369126

IUPACtris(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]pyrazol-1-yl]-2-methylpropan-2-ol);1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1cc(Nc2cccc(CCCNc3ccnc4cc(Cl)ccc34)n2)cn1.CC(C)(O)Cn1cc(Nc2cccc(CCCNc3ccnc4cc(Cl)ccc34)n2)cn1.CC(C)(O)Cn1cc(Nc2cccc(CCCNc3ccnc4cc(Cl)ccc34)n2)cn1.CC(C)(O)Cn1cc(Nc2nccc(CCCNc3ccnc4cc(Cl)ccc34)n2)cn1
InChIInChI=1S/3C24H27ClN6O.C23H26ClN7O/c3*1-24(2,32)16-31-15-19(14-28-31)30-23-7-3-5-18(29-23)6-4-11-26-21-10-12-27-22-13-17(25)8-9-20(21)22;1-23(2,32)15-31-14-18(13-28-31)30-22-27-10-7-17(29-22)4-3-9-25-20-8-11-26-21-12-16(24)5-6-19(20)21/h3*3,5,7-10,12-15,32H,4,6,11,16H2,1-2H3,(H,26,27)(H,29,30);5-8,10-14,32H,3-4,9,15H2,1-2H3,(H,25,26)(H,27,29,30)
InChIKeyGUJVPRCQBFDYJB-UHFFFAOYSA-N
MW1804.88 g/mol
LogP19.55
Rot. Bonds36

About tris(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]pyrazol-1-yl]-2-methylpropan-2-ol);1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol

tris(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]pyrazol-1-yl]-2-methylpropan-2-ol);1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 158369126) has the molecular formula C95H107Cl4N25O4 and a molecular weight of 1804.88 g/mol. Its IUPAC name is tris(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]pyrazol-1-yl]-2-methylpropan-2-ol);1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Nametris(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]pyrazol-1-yl]-2-methylpropan-2-ol);1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID158369126
Molecular FormulaC95H107Cl4N25O4
Molecular Weight1804.88 g/mol
Exact Mass1801.77
IUPAC Nametris(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]pyrazol-1-yl]-2-methylpropan-2-ol);1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1cc(Nc2cccc(CCCNc3ccnc4cc(Cl)ccc34)n2)cn1.CC(C)(O)Cn1cc(Nc2cccc(CCCNc3ccnc4cc(Cl)ccc34)n2)cn1.CC(C)(O)Cn1cc(Nc2cccc(CCCNc3ccnc4cc(Cl)ccc34)n2)cn1.CC(C)(O)Cn1cc(Nc2nccc(CCCNc3ccnc4cc(Cl)ccc34)n2)cn1
InChIInChI=1S/3C24H27ClN6O.C23H26ClN7O/c3*1-24(2,32)16-31-15-19(14-28-31)30-23-7-3-5-18(29-23)6-4-11-26-21-10-12-27-22-13-17(25)8-9-20(21)22;1-23(2,32)15-31-14-18(13-28-31)30-22-27-10-7-17(29-22)4-3-9-25-20-8-11-26-21-12-16(24)5-6-19(20)21/h3*3,5,7-10,12-15,32H,4,6,11,16H2,1-2H3,(H,26,27)(H,29,30);5-8,10-14,32H,3-4,9,15H2,1-2H3,(H,25,26)(H,27,29,30)
InChIKeyGUJVPRCQBFDYJB-UHFFFAOYSA-N
XLogP19.55
TPSA364.45 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds36
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001804.88
LogP ≤ 519.55
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze tris(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]pyrazol-1-yl]-2-methylpropan-2-ol);1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol 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

1-[3-Chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 71737395
1-[4-[[4-[2-[(7-Chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol
CID 71737537
1-[3-Chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 117827319
1-[4-[[4-[2-[(7-Chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 117827339
1-[4-[[4-[2-[(7-Chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol
CID 117827395
1-[3-Chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol
CID 117827401
1-[4-[[4-[2-[(7-Chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 117827405
1-[4-[[4-[[4-[[(7-Chloroquinolin-4-yl)amino]methyl]-2,4-dimethylhexan-2-yl]amino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 123201206
1-[3-Chloro-4-[[4-[[5-[(7-chloroquinolin-4-yl)amino]-2,4,4-trimethylpentan-2-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 123333192
1-[4-[[4-[[5-[(7-Chloroquinolin-4-yl)amino]-2,4,4-trimethylpentan-2-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 123736045
7-Chloro-2-phenyl-N-(2-pyrazinyl)-2H-pyrazolo[4,3-c]quinoline-4-ethanamine, hemihydrate
CID 131715566
1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 157078320

Frequently Asked Questions

What is the IUPAC name of tris(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]pyrazol-1-yl]-2-methylpropan-2-ol);1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of tris(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]pyrazol-1-yl]-2-methylpropan-2-ol);1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol (CID 158369126) is tris(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]pyrazol-1-yl]-2-methylpropan-2-ol);1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for tris(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]pyrazol-1-yl]-2-methylpropan-2-ol);1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for tris(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]pyrazol-1-yl]-2-methylpropan-2-ol);1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol is CC(C)(O)Cn1cc(Nc2cccc(CCCNc3ccnc4cc(Cl)ccc34)n2)cn1.CC(C)(O)Cn1cc(Nc2cccc(CCCNc3ccnc4cc(Cl)ccc34)n2)cn1.CC(C)(O)Cn1cc(Nc2cccc(CCCNc3ccnc4cc(Cl)ccc34)n2)cn1.CC(C)(O)Cn1cc(Nc2nccc(CCCNc3ccnc4cc(Cl)ccc34)n2)cn1.
What is the InChIKey of tris(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]pyrazol-1-yl]-2-methylpropan-2-ol);1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is GUJVPRCQBFDYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H27ClN6O.C23H26ClN7O/c3*1-24(2,32)16-31-15-19(14-28-31)30-23-7-3-5-18(29-23)6-4-11-26-21-10-12-27-22-13-17(25)8-9-20(21)22;1-23(2,32)15-31-14-18(13-28-31)30-22-27-10-7-17(29-22)4-3-9-25-20-8-11-26-21-12-16(24)5-6-19(20)21/h3*3,5,7-10,12-15,32H,4,6,11,16H2,1-2H3,(H,26,27)(H,29,30);5-8,10-14,32H,3-4,9,15H2,1-2H3,(H,25,26)(H,27,29,30).
What are the key properties of tris(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]pyrazol-1-yl]-2-methylpropan-2-ol);1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
tris(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]pyrazol-1-yl]-2-methylpropan-2-ol);1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 1804.88 g/mol, XLogP of 19.55, 36 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]pyrazol-1-yl]-2-methylpropan-2-ol);1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 158369126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).