N-[(1-methylimidazol-2-yl)-(1-methylpyrazol-4-yl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;3-[(R)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one;3-[(S)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one

C80H66N22O2 — CID 146486772

IUPACN-[(1-methylimidazol-2-yl)-(1-methylpyrazol-4-yl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;3-[(R)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one;3-[(S)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one
SMILESCn1cc(C(Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2nccn2C)cn1.Cn1ccc2ccc(-c3cc(N[C@@H](c4cccnc4)c4ccc(=O)[nH]n4)cc4nccnc34)cc21.Cn1ccc2ccc(-c3cc(N[C@H](c4cccnc4)c4ccc(=O)[nH]n4)cc4nccnc34)cc21
InChIInChI=1S/2C27H21N7O.C26H24N8/c2*1-34-12-8-17-4-5-18(13-24(17)34)21-14-20(15-23-27(21)30-11-10-29-23)31-26(19-3-2-9-28-16-19)22-6-7-25(35)33-32-22;1-32-10-6-17-4-5-18(12-23(17)32)21-13-20(14-22-25(21)28-8-7-27-22)31-24(19-15-30-34(3)16-19)26-29-9-11-33(26)2/h2*2-16,26,31H,1H3,(H,33,35);4-16,24,31H,1-3H3/t2*26-;/m10./s1
InChIKeyQRHYIHDGJAJKGH-BRLFTNGRSA-N
MW1367.56 g/mol
LogP13.39
Rot. Bonds15

About N-[(1-methylimidazol-2-yl)-(1-methylpyrazol-4-yl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;3-[(R)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one;3-[(S)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one

N-[(1-methylimidazol-2-yl)-(1-methylpyrazol-4-yl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;3-[(R)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one;3-[(S)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one (PubChem CID 146486772) has the molecular formula C80H66N22O2 and a molecular weight of 1367.56 g/mol. Its IUPAC name is N-[(1-methylimidazol-2-yl)-(1-methylpyrazol-4-yl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;3-[(R)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one;3-[(S)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one.

Molecular Properties

Compound NameN-[(1-methylimidazol-2-yl)-(1-methylpyrazol-4-yl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;3-[(R)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one;3-[(S)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one
PubChem CID146486772
Molecular FormulaC80H66N22O2
Molecular Weight1367.56 g/mol
Exact Mass1366.57
IUPAC NameN-[(1-methylimidazol-2-yl)-(1-methylpyrazol-4-yl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;3-[(R)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one;3-[(S)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one
SMILESCn1cc(C(Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2nccn2C)cn1.Cn1ccc2ccc(-c3cc(N[C@@H](c4cccnc4)c4ccc(=O)[nH]n4)cc4nccnc34)cc21.Cn1ccc2ccc(-c3cc(N[C@H](c4cccnc4)c4ccc(=O)[nH]n4)cc4nccnc34)cc21
InChIInChI=1S/2C27H21N7O.C26H24N8/c2*1-34-12-8-17-4-5-18(13-24(17)34)21-14-20(15-23-27(21)30-11-10-29-23)31-26(19-3-2-9-28-16-19)22-6-7-25(35)33-32-22;1-32-10-6-17-4-5-18(12-23(17)32)21-13-20(14-22-25(21)28-8-7-27-22)31-24(19-15-30-34(3)16-19)26-29-9-11-33(26)2/h2*2-16,26,31H,1H3,(H,33,35);4-16,24,31H,1-3H3/t2*26-;/m10./s1
InChIKeyQRHYIHDGJAJKGH-BRLFTNGRSA-N
XLogP13.39
TPSA281.14 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001367.56
LogP ≤ 513.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze N-[(1-methylimidazol-2-yl)-(1-methylpyrazol-4-yl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;3-[(R)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one;3-[(S)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one with MolForge

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Related Compounds

3-(3,3-difluorocyclobutyl)-1-[3-(1,3-dimethylpyrazol-4-yl)-7-methylisoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;3-(4,4-difluorocyclohexyl)-1-[3-(1,3-dimethylpyrazol-4-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;3-(4,4-difluorocyclohexyl)-N-methyl-1-[2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 157312835
9-(6-amino-3-pyridinyl)-1-(4-fluoro-2-methylphenyl)benzo[h][1,6]naphthyridin-2-one;9-(6-amino-3-pyridinyl)-1-(4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one;1-(4-fluoro-2-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(4-fluorophenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;1-(4-fluorophenyl)-9-(6-oxo-1H-pyridin-3-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-isoindol-5-yl)benzo[h][1,6]naphthyridin-2-one
CID 157368822
N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide;N-[3-[3-(5-ethyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(1-methylpyrazol-4-yl)-5-[3-(5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide;N-[3-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 157424870
3-(3,3-difluorocyclobutyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;3-(4,4-difluorocyclohexyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;3-(2,2-difluorocyclopropyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 157762464
9-(2-aminopyrimidin-5-yl)-1-(4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one;1-(4-fluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(4-fluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 157786675
N-[4-[(dimethylamino)methyl]phenyl]-3-methyl-2H-pyrazolo[4,3-c]pyridin-4-amine;N-[4-(imidazol-1-ylmethyl)phenyl]-3-methyl-2H-pyrazolo[4,3-c]pyridin-4-amine;3-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-2H-pyrazolo[4,3-c]pyridin-4-amine;3-methyl-N-[3-(1-methylpyrazol-3-yl)phenyl]-2H-pyrazolo[4,3-c]pyridin-4-amine;3-methyl-N-(2-morpholin-4-ylphenyl)-2H-pyrazolo[4,3-c]pyridin-4-amine;3-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2H-pyrazolo[4,3-c]pyridin-4-amine;1-[3-[(3-methyl-2H-pyrazolo[4,3-c]pyridin-4-yl)amino]phenyl]imidazolidin-2-one;3-methyl-N-(4-pyrimidin-2-ylphenyl)-2H-pyrazolo[4,3-c]pyridin-4-amine
CID 158017945
1-[3-(3,3-difluorocyclobutyl)-1-[3-(1,3-dimethylpyrazol-4-yl)-7-methylisoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[1-[3-(1,3-dimethylpyrazol-4-yl)isoquinolin-8-yl]-3-(4-fluoro-4-methylcyclohexyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[3-(3-fluoro-3-methylcyclobutyl)-1-[3-(1-methylpyrazol-3-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[3-(4-fluoro-4-methylcyclohexyl)-1-[3-methyl-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one
CID 158102377
1-methyl-5-[6-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]indazol-3-amine;1-methyl-5-[6-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]indol-3-amine;2-methyl-6-[6-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]quinazolin-4-amine;5-[6-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]-1H-indazol-3-amine;6-[6-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]quinazolin-4-amine;6-[6-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]quinazoline-2,4-diamine
CID 158205951
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-(3-fluorophenyl)-1H-benzimidazole;5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]pyridin-3-amine;N-[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide;5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]pyridin-3-amine
CID 158347967
N-(1H-indol-5-yl)-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-pyridin-2-ylethyl)benzamide;4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 158369657
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;3-methyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 158712894
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-(3-fluorophenyl)-1H-benzimidazole;5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]pyridin-3-amine;N-[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide;5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]pyridin-3-amine;4-pyridin-3-yl-2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-benzimidazole
CID 158813835

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylimidazol-2-yl)-(1-methylpyrazol-4-yl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;3-[(R)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one;3-[(S)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one?
The IUPAC name of N-[(1-methylimidazol-2-yl)-(1-methylpyrazol-4-yl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;3-[(R)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one;3-[(S)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one (CID 146486772) is N-[(1-methylimidazol-2-yl)-(1-methylpyrazol-4-yl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;3-[(R)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one;3-[(S)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one.
What is the SMILES notation for N-[(1-methylimidazol-2-yl)-(1-methylpyrazol-4-yl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;3-[(R)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one;3-[(S)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one?
The canonical SMILES for N-[(1-methylimidazol-2-yl)-(1-methylpyrazol-4-yl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;3-[(R)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one;3-[(S)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one is Cn1cc(C(Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2nccn2C)cn1.Cn1ccc2ccc(-c3cc(N[C@@H](c4cccnc4)c4ccc(=O)[nH]n4)cc4nccnc34)cc21.Cn1ccc2ccc(-c3cc(N[C@H](c4cccnc4)c4ccc(=O)[nH]n4)cc4nccnc34)cc21.
What is the InChIKey of N-[(1-methylimidazol-2-yl)-(1-methylpyrazol-4-yl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;3-[(R)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one;3-[(S)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one?
The InChIKey is QRHYIHDGJAJKGH-BRLFTNGRSA-N. The full InChI is InChI=1S/2C27H21N7O.C26H24N8/c2*1-34-12-8-17-4-5-18(13-24(17)34)21-14-20(15-23-27(21)30-11-10-29-23)31-26(19-3-2-9-28-16-19)22-6-7-25(35)33-32-22;1-32-10-6-17-4-5-18(12-23(17)32)21-13-20(14-22-25(21)28-8-7-27-22)31-24(19-15-30-34(3)16-19)26-29-9-11-33(26)2/h2*2-16,26,31H,1H3,(H,33,35);4-16,24,31H,1-3H3/t2*26-;/m10./s1.
What are the key properties of N-[(1-methylimidazol-2-yl)-(1-methylpyrazol-4-yl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;3-[(R)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one;3-[(S)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one?
N-[(1-methylimidazol-2-yl)-(1-methylpyrazol-4-yl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;3-[(R)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one;3-[(S)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one has a molecular weight of 1367.56 g/mol, XLogP of 13.39, 15 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylimidazol-2-yl)-(1-methylpyrazol-4-yl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;3-[(R)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one;3-[(S)-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]-1H-pyridazin-6-one is sourced from PubChem (CID 146486772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).