(3R)-6-[[4-(2-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one

C23H26N6O — CID 162658051

IUPAC(3R)-6-[[4-(2-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCC(C)N1c2cc(Nc3nccc(-c4ccccc4N)n3)ccc2N(C)C(=O)[C@H]1C
InChIInChI=1S/C23H26N6O/c1-14(2)29-15(3)22(30)28(4)20-10-9-16(13-21(20)29)26-23-25-12-11-19(27-23)17-7-5-6-8-18(17)24/h5-15H,24H2,1-4H3,(H,25,26,27)/t15-/m1/s1
InChIKeyMGHDEJKRZAHFEN-OAHLLOKOSA-N
MW402.50 g/mol
LogP4.05
Rot. Bonds4

About (3R)-6-[[4-(2-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one

(3R)-6-[[4-(2-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one (PubChem CID 162658051) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is (3R)-6-[[4-(2-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name(3R)-6-[[4-(2-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
PubChem CID162658051
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name(3R)-6-[[4-(2-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCC(C)N1c2cc(Nc3nccc(-c4ccccc4N)n3)ccc2N(C)C(=O)[C@H]1C
InChIInChI=1S/C23H26N6O/c1-14(2)29-15(3)22(30)28(4)20-10-9-16(13-21(20)29)26-23-25-12-11-19(27-23)17-7-5-6-8-18(17)24/h5-15H,24H2,1-4H3,(H,25,26,27)/t15-/m1/s1
InChIKeyMGHDEJKRZAHFEN-OAHLLOKOSA-N
XLogP4.05
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-6-[[4-(2-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[2-[(4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl]phenyl]ethanamide
CID 24877326
(3~{R})-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3~{H}-quinoxalin-2-one
CID 155289198
(3~{R})-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one
CID 155289199
N-[3-[7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 122484734
8-(4-Aminophenyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one
CID 145360635
N-methyl-N-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]acetamide
CID 24891647
N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 68486699
N-[4-[5-methyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide
CID 164624240
1-Pyrimidin-2-yl-piperidine-3-carboxylic acid (2-ethyl-phenyl)-amide
CID 3221260
N-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]acetamide
CID 71583044
1-methyl-N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-2-carboxamide
CID 71583159
N-[(1R)-1-[4-[(8-methyl-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 71583604

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[[4-(2-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The IUPAC name of (3R)-6-[[4-(2-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one (CID 162658051) is (3R)-6-[[4-(2-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one.
What is the SMILES notation for (3R)-6-[[4-(2-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The canonical SMILES for (3R)-6-[[4-(2-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one is CC(C)N1c2cc(Nc3nccc(-c4ccccc4N)n3)ccc2N(C)C(=O)[C@H]1C.
What is the InChIKey of (3R)-6-[[4-(2-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The InChIKey is MGHDEJKRZAHFEN-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26N6O/c1-14(2)29-15(3)22(30)28(4)20-10-9-16(13-21(20)29)26-23-25-12-11-19(27-23)17-7-5-6-8-18(17)24/h5-15H,24H2,1-4H3,(H,25,26,27)/t15-/m1/s1.
What are the key properties of (3R)-6-[[4-(2-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
(3R)-6-[[4-(2-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one has a molecular weight of 402.50 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[[4-(2-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one is sourced from PubChem (CID 162658051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).