[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-aminopropylamino)methanol

C21H21ClN4O — CID 134276920

IUPAC[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-aminopropylamino)methanol
SMILESNCCCNC(O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C21H21ClN4O/c22-17-8-7-16-13-26-20(24)18(19(16)12-17)9-4-14-2-5-15(6-3-14)21(27)25-11-1-10-23/h2-3,5-8,12-13,21,25,27H,1,10-11,23H2,(H2,24,26)
InChIKeyPDHPWWIDGGOWNE-UHFFFAOYSA-N
MW380.88 g/mol
LogP2.80
Rot. Bonds5

About [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-aminopropylamino)methanol

[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-aminopropylamino)methanol (PubChem CID 134276920) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-aminopropylamino)methanol.

Molecular Properties

Compound Name[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-aminopropylamino)methanol
PubChem CID134276920
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-aminopropylamino)methanol
SMILESNCCCNC(O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C21H21ClN4O/c22-17-8-7-16-13-26-20(24)18(19(16)12-17)9-4-14-2-5-15(6-3-14)21(27)25-11-1-10-23/h2-3,5-8,12-13,21,25,27H,1,10-11,23H2,(H2,24,26)
InChIKeyPDHPWWIDGGOWNE-UHFFFAOYSA-N
XLogP2.80
TPSA97.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
CID 137650540
[4-[6-Amino-5-(3-chloro-4-fluorophenyl)-3-pyridinyl]phenyl]methanol
CID 155558277
[3-[2-Amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]methanol
CID 70694476
2-(4-Chloro-3-fluorophenyl)-2-[[hydroxy-[3-(2-hydroxyethylamino)isoquinolin-6-yl]methyl]amino]ethanol
CID 123463059
[1-Amino-7-(3-fluorophenyl)isoquinolin-4-yl]-(methylamino)methanol
CID 126657980
(3-Amino-8-chloro-7-fluoroisoquinolin-6-yl)methanol
CID 135343189
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
CID 153993989
1-[[[4-[2-(3-Amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-hydroxymethyl]amino]-3-(diethylamino)propan-2-ol
CID 167104055
1-[3-Amino-7-(2-chloro-4-fluorophenyl)isoquinolin-4-yl]ethanol
CID 177985301
2-[4-Chloro-7-[hydroxy(phenyl)methyl]isoquinolin-1-yl]guanidine
CID 21192466
[4-[(Isoquinolin-1-ylamino)methyl]phenyl]methanol
CID 58757233
(4-{3-[5-(4-Chloro-phenyl)-pyridin-2-ylamino]-propyl}-phenyl)-methanol
CID 58877808

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-aminopropylamino)methanol?
The IUPAC name of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-aminopropylamino)methanol (CID 134276920) is [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-aminopropylamino)methanol.
What is the SMILES notation for [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-aminopropylamino)methanol?
The canonical SMILES for [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-aminopropylamino)methanol is NCCCNC(O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.
What is the InChIKey of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-aminopropylamino)methanol?
The InChIKey is PDHPWWIDGGOWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c22-17-8-7-16-13-26-20(24)18(19(16)12-17)9-4-14-2-5-15(6-3-14)21(27)25-11-1-10-23/h2-3,5-8,12-13,21,25,27H,1,10-11,23H2,(H2,24,26).
What are the key properties of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-aminopropylamino)methanol?
[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-aminopropylamino)methanol has a molecular weight of 380.88 g/mol, XLogP of 2.80, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-aminopropylamino)methanol is sourced from PubChem (CID 134276920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).