[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]anilino]methanol

C30H30ClN5O — CID 134276914

IUPAC[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]anilino]methanol
SMILESCN1CCN(Cc2ccc(NC(O)c3ccc(C#Cc4c(N)ncc5ccc(Cl)cc45)cc3)cc2)CC1
InChIInChI=1S/C30H30ClN5O/c1-35-14-16-36(17-15-35)20-22-4-11-26(12-5-22)34-30(37)23-7-2-21(3-8-23)6-13-27-28-18-25(31)10-9-24(28)19-33-29(27)32/h2-5,7-12,18-19,30,34,37H,14-17,20H2,1H3,(H2,32,33)
InChIKeyGORVGCGQAZSVTJ-UHFFFAOYSA-N
MW512.06 g/mol
LogP4.72
Rot. Bonds5

About [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]anilino]methanol

[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]anilino]methanol (PubChem CID 134276914) has the molecular formula C30H30ClN5O and a molecular weight of 512.06 g/mol. Its IUPAC name is [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]anilino]methanol.

Molecular Properties

Compound Name[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]anilino]methanol
PubChem CID134276914
Molecular FormulaC30H30ClN5O
Molecular Weight512.06 g/mol
Exact Mass511.21
IUPAC Name[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]anilino]methanol
SMILESCN1CCN(Cc2ccc(NC(O)c3ccc(C#Cc4c(N)ncc5ccc(Cl)cc45)cc3)cc2)CC1
InChIInChI=1S/C30H30ClN5O/c1-35-14-16-36(17-15-35)20-22-4-11-26(12-5-22)34-30(37)23-7-2-21(3-8-23)6-13-27-28-18-25(31)10-9-24(28)19-33-29(27)32/h2-5,7-12,18-19,30,34,37H,14-17,20H2,1H3,(H2,32,33)
InChIKeyGORVGCGQAZSVTJ-UHFFFAOYSA-N
XLogP4.72
TPSA77.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.06
LogP ≤ 54.72
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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Related Compounds

[4-[2-(1-Aminoisoquinolin-4-yl)ethynyl]-3-methylphenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol
CID 134277094
[4-[2-[2-Amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol
CID 156555988
1-[[[4-[2-(3-Amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-hydroxymethyl]amino]-3-(diethylamino)propan-2-ol
CID 167104055
US20240059691, Example 2192
CID 163390318
[4-[2-(3-Amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[5-(dimethylamino)pentylamino]methanol
CID 134276587
[4-[2-(3-Amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-morpholin-4-ylpropylamino)methanol
CID 134276916
[4-[2-(3-Amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-aminopropylamino)methanol
CID 134276920
1-N-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]methoxymethyl]-4-methyl-3-N-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]pyrimidin-2-yl]benzene-1,3-diamine
CID 138724492
[4-[(E)-2-(3-amino-6-chloroisoquinolin-4-yl)ethenyl]phenyl]-(3-piperidin-1-ylpropylamino)methanol
CID 138724503
(R)-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[methyl(3-pyrrolidin-1-ylpropyl)amino]methanol
CID 138724558
[4-[2-(3-Amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-(3-piperidin-1-ylpropylamino)methanol
CID 138724666
1-[4-[1-[[1-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]phenyl]ethenol
CID 146274031

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]anilino]methanol?
The IUPAC name of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]anilino]methanol (CID 134276914) is [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]anilino]methanol.
What is the SMILES notation for [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]anilino]methanol?
The canonical SMILES for [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]anilino]methanol is CN1CCN(Cc2ccc(NC(O)c3ccc(C#Cc4c(N)ncc5ccc(Cl)cc45)cc3)cc2)CC1.
What is the InChIKey of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]anilino]methanol?
The InChIKey is GORVGCGQAZSVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O/c1-35-14-16-36(17-15-35)20-22-4-11-26(12-5-22)34-30(37)23-7-2-21(3-8-23)6-13-27-28-18-25(31)10-9-24(28)19-33-29(27)32/h2-5,7-12,18-19,30,34,37H,14-17,20H2,1H3,(H2,32,33).
What are the key properties of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]anilino]methanol?
[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]anilino]methanol has a molecular weight of 512.06 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]anilino]methanol is sourced from PubChem (CID 134276914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).