4-[2-[3-amino-7-(1H-pyrazol-5-yl)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide

C28H30N6O2 — CID 134276930

IUPAC4-[2-[3-amino-7-(1H-pyrazol-5-yl)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
SMILESCCN(CC)CC(O)CNC(=O)c1ccc(C#Cc2c(N)ncc3cc(-c4ccn[nH]4)ccc23)cc1
InChIInChI=1S/C28H30N6O2/c1-3-34(4-2)18-23(35)17-31-28(36)20-8-5-19(6-9-20)7-11-25-24-12-10-21(26-13-14-32-33-26)15-22(24)16-30-27(25)29/h5-6,8-10,12-16,23,35H,3-4,17-18H2,1-2H3,(H2,29,30)(H,31,36)(H,32,33)
InChIKeyOTRFYZDUCOJBIH-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.04
Rot. Bonds8

About 4-[2-[3-amino-7-(1H-pyrazol-5-yl)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide

4-[2-[3-amino-7-(1H-pyrazol-5-yl)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide (PubChem CID 134276930) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 4-[2-[3-amino-7-(1H-pyrazol-5-yl)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide.

Molecular Properties

Compound Name4-[2-[3-amino-7-(1H-pyrazol-5-yl)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
PubChem CID134276930
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name4-[2-[3-amino-7-(1H-pyrazol-5-yl)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
SMILESCCN(CC)CC(O)CNC(=O)c1ccc(C#Cc2c(N)ncc3cc(-c4ccn[nH]4)ccc23)cc1
InChIInChI=1S/C28H30N6O2/c1-3-34(4-2)18-23(35)17-31-28(36)20-8-5-19(6-9-20)7-11-25-24-12-10-21(26-13-14-32-33-26)15-22(24)16-30-27(25)29/h5-6,8-10,12-16,23,35H,3-4,17-18H2,1-2H3,(H2,29,30)(H,31,36)(H,32,33)
InChIKeyOTRFYZDUCOJBIH-UHFFFAOYSA-N
XLogP3.04
TPSA120.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134276810
1-[4-[2-(3-amino-7-pyridin-4-ylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 158910289
4-[2-(2-amino-4-ethoxy-3-pyridinyl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134277070
2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]pyrimidine-5-carboxamide
CID 134276935
4-[2-[6-chloro-3-(methanesulfonamido)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134277026
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylcarbamoylamino)-2-hydroxypropyl]benzamide
CID 142291188
5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide
CID 134276716
4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134277019
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-5-methyl-1H-pyrrole-2-carboxamide;ethane
CID 142291187
N-[3-(diethylamino)-2-hydroxypropyl]-4-[2-(3-hydroxy-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-yl)ethynyl]benzamide
CID 142291302
N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride
CID 138724695
[4-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]benzenecarboximidoyl] 3-amino-6-chloroisoquinoline-4-carboximidate
CID 142291148

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-amino-7-(1H-pyrazol-5-yl)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide?
The IUPAC name of 4-[2-[3-amino-7-(1H-pyrazol-5-yl)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide (CID 134276930) is 4-[2-[3-amino-7-(1H-pyrazol-5-yl)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide.
What is the SMILES notation for 4-[2-[3-amino-7-(1H-pyrazol-5-yl)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide?
The canonical SMILES for 4-[2-[3-amino-7-(1H-pyrazol-5-yl)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide is CCN(CC)CC(O)CNC(=O)c1ccc(C#Cc2c(N)ncc3cc(-c4ccn[nH]4)ccc23)cc1.
What is the InChIKey of 4-[2-[3-amino-7-(1H-pyrazol-5-yl)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide?
The InChIKey is OTRFYZDUCOJBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-3-34(4-2)18-23(35)17-31-28(36)20-8-5-19(6-9-20)7-11-25-24-12-10-21(26-13-14-32-33-26)15-22(24)16-30-27(25)29/h5-6,8-10,12-16,23,35H,3-4,17-18H2,1-2H3,(H2,29,30)(H,31,36)(H,32,33).
What are the key properties of 4-[2-[3-amino-7-(1H-pyrazol-5-yl)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide?
4-[2-[3-amino-7-(1H-pyrazol-5-yl)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide has a molecular weight of 482.59 g/mol, XLogP of 3.04, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-amino-7-(1H-pyrazol-5-yl)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide is sourced from PubChem (CID 134276930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).