2-diazenyl-N-methylaniline;(3E)-3-[2-(dimethylamino)ethylidene]-1-[4-(2-fluoro-4-methoxy-5-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one

C31H36FN9O2 — CID 164561858

IUPAC2-diazenyl-N-methylaniline;(3E)-3-[2-(dimethylamino)ethylidene]-1-[4-(2-fluoro-4-methoxy-5-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one
SMILESCOc1cc(F)c(Nc2ncnc3cnc(N4CC(C)/C(=C\CN(C)C)C4=O)cc23)cc1C.[H]/N=N/c1ccccc1NC
InChIInChI=1S/C24H27FN6O2.C7H9N3/c1-14-8-19(18(25)10-21(14)33-5)29-23-17-9-22(26-11-20(17)27-13-28-23)31-12-15(2)16(24(31)32)6-7-30(3)4;1-9-6-4-2-3-5-7(6)10-8/h6,8-11,13,15H,7,12H2,1-5H3,(H,27,28,29);2-5,8-9H,1H3/b16-6+;10-8+
InChIKeyYSMCQCIWPZMUMT-WYCZWWEDSA-N
MW585.69 g/mol
LogP6.09
Rot. Bonds8

About 2-diazenyl-N-methylaniline;(3E)-3-[2-(dimethylamino)ethylidene]-1-[4-(2-fluoro-4-methoxy-5-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one

2-diazenyl-N-methylaniline;(3E)-3-[2-(dimethylamino)ethylidene]-1-[4-(2-fluoro-4-methoxy-5-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one (PubChem CID 164561858) has the molecular formula C31H36FN9O2 and a molecular weight of 585.69 g/mol. Its IUPAC name is 2-diazenyl-N-methylaniline;(3E)-3-[2-(dimethylamino)ethylidene]-1-[4-(2-fluoro-4-methoxy-5-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name2-diazenyl-N-methylaniline;(3E)-3-[2-(dimethylamino)ethylidene]-1-[4-(2-fluoro-4-methoxy-5-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one
PubChem CID164561858
Molecular FormulaC31H36FN9O2
Molecular Weight585.69 g/mol
Exact Mass585.30
IUPAC Name2-diazenyl-N-methylaniline;(3E)-3-[2-(dimethylamino)ethylidene]-1-[4-(2-fluoro-4-methoxy-5-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one
SMILESCOc1cc(F)c(Nc2ncnc3cnc(N4CC(C)/C(=C\CN(C)C)C4=O)cc23)cc1C.[H]/N=N/c1ccccc1NC
InChIInChI=1S/C24H27FN6O2.C7H9N3/c1-14-8-19(18(25)10-21(14)33-5)29-23-17-9-22(26-11-20(17)27-13-28-23)31-12-15(2)16(24(31)32)6-7-30(3)4;1-9-6-4-2-3-5-7(6)10-8/h6,8-11,13,15H,7,12H2,1-5H3,(H,27,28,29);2-5,8-9H,1H3/b16-6+;10-8+
InChIKeyYSMCQCIWPZMUMT-WYCZWWEDSA-N
XLogP6.09
TPSA131.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.69
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,4S)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one
CID 164562013
(3E,4R)-3-[2-(dimethylamino)ethylidene]-4-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-2-one
CID 164561833
6-ethyl-N-(2-methoxyphenyl)quinazolin-4-amine
CID 21002616
4-N-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazoline-4,6-diamine
CID 162431522
[4-(2-fluoro-4-methyl-5-phenylmethoxyanilino)-6-methoxyquinazolin-7-yl] acetate
CID 21260312
(4S)-4-methyl-3-methylidene-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one
CID 164561869
N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
CID 71244667
[3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 10274930
[4-fluoro-5-[(6-methoxy-7-phenylmethoxyquinazolin-4-yl)amino]-2-methylphenyl] methyl carbonate
CID 22624931
(3E)-1-[4-[2,5-difluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one
CID 164561977
N-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine
CID 162431691
(E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 59404884

Frequently Asked Questions

What is the IUPAC name of 2-diazenyl-N-methylaniline;(3E)-3-[2-(dimethylamino)ethylidene]-1-[4-(2-fluoro-4-methoxy-5-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one?
The IUPAC name of 2-diazenyl-N-methylaniline;(3E)-3-[2-(dimethylamino)ethylidene]-1-[4-(2-fluoro-4-methoxy-5-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one (CID 164561858) is 2-diazenyl-N-methylaniline;(3E)-3-[2-(dimethylamino)ethylidene]-1-[4-(2-fluoro-4-methoxy-5-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one.
What is the SMILES notation for 2-diazenyl-N-methylaniline;(3E)-3-[2-(dimethylamino)ethylidene]-1-[4-(2-fluoro-4-methoxy-5-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one?
The canonical SMILES for 2-diazenyl-N-methylaniline;(3E)-3-[2-(dimethylamino)ethylidene]-1-[4-(2-fluoro-4-methoxy-5-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one is COc1cc(F)c(Nc2ncnc3cnc(N4CC(C)/C(=C\CN(C)C)C4=O)cc23)cc1C.[H]/N=N/c1ccccc1NC.
What is the InChIKey of 2-diazenyl-N-methylaniline;(3E)-3-[2-(dimethylamino)ethylidene]-1-[4-(2-fluoro-4-methoxy-5-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one?
The InChIKey is YSMCQCIWPZMUMT-WYCZWWEDSA-N. The full InChI is InChI=1S/C24H27FN6O2.C7H9N3/c1-14-8-19(18(25)10-21(14)33-5)29-23-17-9-22(26-11-20(17)27-13-28-23)31-12-15(2)16(24(31)32)6-7-30(3)4;1-9-6-4-2-3-5-7(6)10-8/h6,8-11,13,15H,7,12H2,1-5H3,(H,27,28,29);2-5,8-9H,1H3/b16-6+;10-8+.
What are the key properties of 2-diazenyl-N-methylaniline;(3E)-3-[2-(dimethylamino)ethylidene]-1-[4-(2-fluoro-4-methoxy-5-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one?
2-diazenyl-N-methylaniline;(3E)-3-[2-(dimethylamino)ethylidene]-1-[4-(2-fluoro-4-methoxy-5-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one has a molecular weight of 585.69 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazenyl-N-methylaniline;(3E)-3-[2-(dimethylamino)ethylidene]-1-[4-(2-fluoro-4-methoxy-5-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 164561858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).