2-amino-4-[1-(8-chloro-1-oxo-2-phenyl-8,8a-dihydroisoquinolin-3-yl)ethylamino]-N-methylpyrimidine-5-carboxamide

C23H23ClN6O2 — CID 126756124

IUPAC2-amino-4-[1-(8-chloro-1-oxo-2-phenyl-8,8a-dihydroisoquinolin-3-yl)ethylamino]-N-methylpyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(N)nc1NC(C)C1=CC2=CC=CC(Cl)C2C(=O)N1c1ccccc1
InChIInChI=1S/C23H23ClN6O2/c1-13(28-20-16(21(31)26-2)12-27-23(25)29-20)18-11-14-7-6-10-17(24)19(14)22(32)30(18)15-8-4-3-5-9-15/h3-13,17,19H,1-2H3,(H,26,31)(H3,25,27,28,29)
InChIKeyPBXQGAUVKSKDOZ-UHFFFAOYSA-N
MW450.93 g/mol
LogP2.87
Rot. Bonds5

About 2-amino-4-[1-(8-chloro-1-oxo-2-phenyl-8,8a-dihydroisoquinolin-3-yl)ethylamino]-N-methylpyrimidine-5-carboxamide

2-amino-4-[1-(8-chloro-1-oxo-2-phenyl-8,8a-dihydroisoquinolin-3-yl)ethylamino]-N-methylpyrimidine-5-carboxamide (PubChem CID 126756124) has the molecular formula C23H23ClN6O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is 2-amino-4-[1-(8-chloro-1-oxo-2-phenyl-8,8a-dihydroisoquinolin-3-yl)ethylamino]-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-4-[1-(8-chloro-1-oxo-2-phenyl-8,8a-dihydroisoquinolin-3-yl)ethylamino]-N-methylpyrimidine-5-carboxamide
PubChem CID126756124
Molecular FormulaC23H23ClN6O2
Molecular Weight450.93 g/mol
Exact Mass450.16
IUPAC Name2-amino-4-[1-(8-chloro-1-oxo-2-phenyl-8,8a-dihydroisoquinolin-3-yl)ethylamino]-N-methylpyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(N)nc1NC(C)C1=CC2=CC=CC(Cl)C2C(=O)N1c1ccccc1
InChIInChI=1S/C23H23ClN6O2/c1-13(28-20-16(21(31)26-2)12-27-23(25)29-20)18-11-14-7-6-10-17(24)19(14)22(32)30(18)15-8-4-3-5-9-15/h3-13,17,19H,1-2H3,(H,26,31)(H3,25,27,28,29)
InChIKeyPBXQGAUVKSKDOZ-UHFFFAOYSA-N
XLogP2.87
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-4-[1-(8-chloro-1-oxo-2-phenyl-8,8a-dihydroisoquinolin-3-yl)ethylamino]-N-methylpyrimidine-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenyl-8,8a-dihydroisoquinolin-1-one
CID 163791401
8-fluoro-3-(1-hydroxyethyl)-2-phenyl-8,8a-dihydroisoquinolin-1-one
CID 134314980
2-amino-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide
CID 118493920
3-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 78060326
2-[1-[[2-amino-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylquinazolin-4-one
CID 144954726
2-amino-4-[1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethylamino]-N-ethenylpyrimidine-5-carboxamide
CID 123731769
2-amino-N-(2-hydroxyethyl)-4-[1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carboxamide
CID 144954583
2-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one
CID 118493471
2-[(1R)-1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one
CID 118494011
5-chloro-4-N-[1-(2-methylphenyl)ethyl]pyrimidine-2,4-diamine
CID 80801728
3-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 78060140
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one
CID 123752001

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-(8-chloro-1-oxo-2-phenyl-8,8a-dihydroisoquinolin-3-yl)ethylamino]-N-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-amino-4-[1-(8-chloro-1-oxo-2-phenyl-8,8a-dihydroisoquinolin-3-yl)ethylamino]-N-methylpyrimidine-5-carboxamide (CID 126756124) is 2-amino-4-[1-(8-chloro-1-oxo-2-phenyl-8,8a-dihydroisoquinolin-3-yl)ethylamino]-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-4-[1-(8-chloro-1-oxo-2-phenyl-8,8a-dihydroisoquinolin-3-yl)ethylamino]-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-4-[1-(8-chloro-1-oxo-2-phenyl-8,8a-dihydroisoquinolin-3-yl)ethylamino]-N-methylpyrimidine-5-carboxamide is CNC(=O)c1cnc(N)nc1NC(C)C1=CC2=CC=CC(Cl)C2C(=O)N1c1ccccc1.
What is the InChIKey of 2-amino-4-[1-(8-chloro-1-oxo-2-phenyl-8,8a-dihydroisoquinolin-3-yl)ethylamino]-N-methylpyrimidine-5-carboxamide?
The InChIKey is PBXQGAUVKSKDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2/c1-13(28-20-16(21(31)26-2)12-27-23(25)29-20)18-11-14-7-6-10-17(24)19(14)22(32)30(18)15-8-4-3-5-9-15/h3-13,17,19H,1-2H3,(H,26,31)(H3,25,27,28,29).
What are the key properties of 2-amino-4-[1-(8-chloro-1-oxo-2-phenyl-8,8a-dihydroisoquinolin-3-yl)ethylamino]-N-methylpyrimidine-5-carboxamide?
2-amino-4-[1-(8-chloro-1-oxo-2-phenyl-8,8a-dihydroisoquinolin-3-yl)ethylamino]-N-methylpyrimidine-5-carboxamide has a molecular weight of 450.93 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-(8-chloro-1-oxo-2-phenyl-8,8a-dihydroisoquinolin-3-yl)ethylamino]-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 126756124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).