1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-7-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one

C82H80ClF3N10O5 — CID 162144281

IUPAC1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-7-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one
SMILESCN(C)CC(O)CCC(=O)c1ccc(C#Cc2ccc3cc(N)ncc3c2)cc1.CN(C)CC(O)CCC(=O)c1ccc(C#Cc2cnc(N)c3ccccc23)cc1.CN1CCN(Cc2ccc(CC(=O)c3ccc(C#Cc4cc(-c5ccc(Cl)cc5)cnc4N)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H30ClF3N4O.2C24H25N3O2/c1-41-14-16-42(17-15-41)22-28-9-5-24(18-31(28)34(36,37)38)19-32(43)26-6-2-23(3-7-26)4-8-27-20-29(21-40-33(27)39)25-10-12-30(35)13-11-25;1-27(2)16-22(28)11-12-23(29)19-8-5-17(6-9-19)3-4-18-7-10-20-14-24(25)26-15-21(20)13-18;1-27(2)16-20(28)13-14-23(29)18-10-7-17(8-11-18)9-12-19-15-26-24(25)22-6-4-3-5-21(19)22/h2-3,5-7,9-13,18,20-21H,14-17,19,22H2,1H3,(H2,39,40);5-10,13-15,22,28H,11-12,16H2,1-2H3,(H2,25,26);3-8,10-11,15,20,28H,13-14,16H2,1-2H3,(H2,25,26)
InChIKeyZKIMVCTVUFIQAF-UHFFFAOYSA-N
MW1378.05 g/mol
LogP12.78
Rot. Bonds18

About 1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-7-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one

1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-7-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one (PubChem CID 162144281) has the molecular formula C82H80ClF3N10O5 and a molecular weight of 1378.05 g/mol. Its IUPAC name is 1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-7-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one.

Molecular Properties

Compound Name1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-7-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one
PubChem CID162144281
Molecular FormulaC82H80ClF3N10O5
Molecular Weight1378.05 g/mol
Exact Mass1376.60
IUPAC Name1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-7-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one
SMILESCN(C)CC(O)CCC(=O)c1ccc(C#Cc2ccc3cc(N)ncc3c2)cc1.CN(C)CC(O)CCC(=O)c1ccc(C#Cc2cnc(N)c3ccccc23)cc1.CN1CCN(Cc2ccc(CC(=O)c3ccc(C#Cc4cc(-c5ccc(Cl)cc5)cnc4N)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H30ClF3N4O.2C24H25N3O2/c1-41-14-16-42(17-15-41)22-28-9-5-24(18-31(28)34(36,37)38)19-32(43)26-6-2-23(3-7-26)4-8-27-20-29(21-40-33(27)39)25-10-12-30(35)13-11-25;1-27(2)16-22(28)11-12-23(29)19-8-5-17(6-9-19)3-4-18-7-10-20-14-24(25)26-15-21(20)13-18;1-27(2)16-20(28)13-14-23(29)18-10-7-17(8-11-18)9-12-19-15-26-24(25)22-6-4-3-5-21(19)22/h2-3,5-7,9-13,18,20-21H,14-17,19,22H2,1H3,(H2,39,40);5-10,13-15,22,28H,11-12,16H2,1-2H3,(H2,25,26);3-8,10-11,15,20,28H,13-14,16H2,1-2H3,(H2,25,26)
InChIKeyZKIMVCTVUFIQAF-UHFFFAOYSA-N
XLogP12.78
TPSA221.36 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001378.05
LogP ≤ 512.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-7-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-7-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one?
The IUPAC name of 1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-7-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one (CID 162144281) is 1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-7-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one.
What is the SMILES notation for 1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-7-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one?
The canonical SMILES for 1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-7-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one is CN(C)CC(O)CCC(=O)c1ccc(C#Cc2ccc3cc(N)ncc3c2)cc1.CN(C)CC(O)CCC(=O)c1ccc(C#Cc2cnc(N)c3ccccc23)cc1.CN1CCN(Cc2ccc(CC(=O)c3ccc(C#Cc4cc(-c5ccc(Cl)cc5)cnc4N)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-7-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one?
The InChIKey is ZKIMVCTVUFIQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClF3N4O.2C24H25N3O2/c1-41-14-16-42(17-15-41)22-28-9-5-24(18-31(28)34(36,37)38)19-32(43)26-6-2-23(3-7-26)4-8-27-20-29(21-40-33(27)39)25-10-12-30(35)13-11-25;1-27(2)16-22(28)11-12-23(29)19-8-5-17(6-9-19)3-4-18-7-10-20-14-24(25)26-15-21(20)13-18;1-27(2)16-20(28)13-14-23(29)18-10-7-17(8-11-18)9-12-19-15-26-24(25)22-6-4-3-5-21(19)22/h2-3,5-7,9-13,18,20-21H,14-17,19,22H2,1H3,(H2,39,40);5-10,13-15,22,28H,11-12,16H2,1-2H3,(H2,25,26);3-8,10-11,15,20,28H,13-14,16H2,1-2H3,(H2,25,26).
What are the key properties of 1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-7-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one?
1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-7-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one has a molecular weight of 1378.05 g/mol, XLogP of 12.78, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-7-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one is sourced from PubChem (CID 162144281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).