[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-3-methylphenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol

C32H32F3N5O — CID 134277094

IUPAC[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-3-methylphenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol
SMILESCc1cc(C(O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1C#Cc1cnc(N)c2ccccc12
InChIInChI=1S/C32H32F3N5O/c1-21-17-23(9-7-22(21)8-10-24-19-37-30(36)28-6-4-3-5-27(24)28)31(41)38-26-12-11-25(29(18-26)32(33,34)35)20-40-15-13-39(2)14-16-40/h3-7,9,11-12,17-19,31,38,41H,13-16,20H2,1-2H3,(H2,36,37)
InChIKeyWHIQPUKZOBEWHJ-UHFFFAOYSA-N
MW559.64 g/mol
LogP5.39
Rot. Bonds5

About [4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-3-methylphenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol

[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-3-methylphenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol (PubChem CID 134277094) has the molecular formula C32H32F3N5O and a molecular weight of 559.64 g/mol. Its IUPAC name is [4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-3-methylphenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol.

Molecular Properties

Compound Name[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-3-methylphenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol
PubChem CID134277094
Molecular FormulaC32H32F3N5O
Molecular Weight559.64 g/mol
Exact Mass559.26
IUPAC Name[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-3-methylphenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol
SMILESCc1cc(C(O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1C#Cc1cnc(N)c2ccccc12
InChIInChI=1S/C32H32F3N5O/c1-21-17-23(9-7-22(21)8-10-24-19-37-30(36)28-6-4-3-5-27(24)28)31(41)38-26-12-11-25(29(18-26)32(33,34)35)20-40-15-13-39(2)14-16-40/h3-7,9,11-12,17-19,31,38,41H,13-16,20H2,1-2H3,(H2,36,37)
InChIKeyWHIQPUKZOBEWHJ-UHFFFAOYSA-N
XLogP5.39
TPSA77.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-3-methylphenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol?
The IUPAC name of [4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-3-methylphenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol (CID 134277094) is [4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-3-methylphenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol.
What is the SMILES notation for [4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-3-methylphenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol?
The canonical SMILES for [4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-3-methylphenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol is Cc1cc(C(O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1C#Cc1cnc(N)c2ccccc12.
What is the InChIKey of [4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-3-methylphenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol?
The InChIKey is WHIQPUKZOBEWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O/c1-21-17-23(9-7-22(21)8-10-24-19-37-30(36)28-6-4-3-5-27(24)28)31(41)38-26-12-11-25(29(18-26)32(33,34)35)20-40-15-13-39(2)14-16-40/h3-7,9,11-12,17-19,31,38,41H,13-16,20H2,1-2H3,(H2,36,37).
What are the key properties of [4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-3-methylphenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol?
[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-3-methylphenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol has a molecular weight of 559.64 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1-aminoisoquinolin-4-yl)ethynyl]-3-methylphenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol is sourced from PubChem (CID 134277094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).