2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]pyrimidine-5-carboxamide

C23H25ClN6O2 — CID 134276935

IUPAC2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]pyrimidine-5-carboxamide
SMILESCCN(CC)CC(O)CNC(=O)c1cnc(C#Cc2c(N)ncc3ccc(Cl)cc23)nc1
InChIInChI=1S/C23H25ClN6O2/c1-3-30(4-2)14-18(31)13-29-23(32)16-11-26-21(27-12-16)8-7-19-20-9-17(24)6-5-15(20)10-28-22(19)25/h5-6,9-12,18,31H,3-4,13-14H2,1-2H3,(H2,25,28)(H,29,32)
InChIKeyWEFMHECZIWRAJK-UHFFFAOYSA-N
MW452.95 g/mol
LogP2.09
Rot. Bonds7

About 2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]pyrimidine-5-carboxamide

2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]pyrimidine-5-carboxamide (PubChem CID 134276935) has the molecular formula C23H25ClN6O2 and a molecular weight of 452.95 g/mol. Its IUPAC name is 2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]pyrimidine-5-carboxamide
PubChem CID134276935
Molecular FormulaC23H25ClN6O2
Molecular Weight452.95 g/mol
Exact Mass452.17
IUPAC Name2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]pyrimidine-5-carboxamide
SMILESCCN(CC)CC(O)CNC(=O)c1cnc(C#Cc2c(N)ncc3ccc(Cl)cc23)nc1
InChIInChI=1S/C23H25ClN6O2/c1-3-30(4-2)14-18(31)13-29-23(32)16-11-26-21(27-12-16)8-7-19-20-9-17(24)6-5-15(20)10-28-22(19)25/h5-6,9-12,18,31H,3-4,13-14H2,1-2H3,(H2,25,28)(H,29,32)
InChIKeyWEFMHECZIWRAJK-UHFFFAOYSA-N
XLogP2.09
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide
CID 134276716
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-5-methyl-1H-pyrrole-2-carboxamide;ethane
CID 142291187
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylamino)-2-hydroxypropyl]benzamide
CID 134264266
4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134276810
4-[2-[6-chloro-3-(methanesulfonamido)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134277026
[4-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]benzenecarboximidoyl] 3-amino-6-chloroisoquinoline-4-carboximidate
CID 142291148
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylcarbamoylamino)-2-hydroxypropyl]benzamide
CID 142291188
(3Z)-5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-6-methyl-2-methylidenehepta-3,5-dienamide
CID 167104071
4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134277019
4-[4-(3-amino-6-chloroisoquinolin-4-yl)imidazol-1-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134276880
N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride
CID 138724695
4-[2-[3-amino-7-(1H-pyrazol-5-yl)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134276930

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]pyrimidine-5-carboxamide (CID 134276935) is 2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]pyrimidine-5-carboxamide is CCN(CC)CC(O)CNC(=O)c1cnc(C#Cc2c(N)ncc3ccc(Cl)cc23)nc1.
What is the InChIKey of 2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]pyrimidine-5-carboxamide?
The InChIKey is WEFMHECZIWRAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O2/c1-3-30(4-2)14-18(31)13-29-23(32)16-11-26-21(27-12-16)8-7-19-20-9-17(24)6-5-15(20)10-28-22(19)25/h5-6,9-12,18,31H,3-4,13-14H2,1-2H3,(H2,25,28)(H,29,32).
What are the key properties of 2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]pyrimidine-5-carboxamide?
2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]pyrimidine-5-carboxamide has a molecular weight of 452.95 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 134276935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).