(Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-7-(8-ethyl-7-fluoronaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C48H66FN7O2 — CID 172596330

IUPAC(Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-7-(8-ethyl-7-fluoronaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
SMILESC/C=C1C(=N/C(C)CC)\C(c2cccc3ccc(F)c(CC)c23)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2\1
InChIInChI=1S/C48H66FN7O2/c1-10-15-17-25-48(7,24-16-11-2)31-58-47-53-41-29-38(37-21-18-20-33-22-23-39(49)35(13-4)42(33)37)44(52-32(6)12-3)36(14-5)43(41)45(54-47)56-27-19-26-51-34(30-56)28-40(50)46(57)55(8)9/h14,18,20-23,28-29,32H,10-13,15-17,19,24-27,30-31,50H2,1-9H3/b36-14-,40-28-,52-44+
InChIKeyHRKHBXLCORTFEZ-OYYLRLQQSA-N
MW792.10 g/mol
LogP10.27
Rot. Bonds17

About (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-7-(8-ethyl-7-fluoronaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

(Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-7-(8-ethyl-7-fluoronaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 172596330) has the molecular formula C48H66FN7O2 and a molecular weight of 792.10 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-7-(8-ethyl-7-fluoronaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-7-(8-ethyl-7-fluoronaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
PubChem CID172596330
Molecular FormulaC48H66FN7O2
Molecular Weight792.10 g/mol
Exact Mass791.53
IUPAC Name(Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-7-(8-ethyl-7-fluoronaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
SMILESC/C=C1C(=N/C(C)CC)\C(c2cccc3ccc(F)c(CC)c23)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2\1
InChIInChI=1S/C48H66FN7O2/c1-10-15-17-25-48(7,24-16-11-2)31-58-47-53-41-29-38(37-21-18-20-33-22-23-39(49)35(13-4)42(33)37)44(52-32(6)12-3)36(14-5)43(41)45(54-47)56-27-19-26-51-34(30-56)28-40(50)46(57)55(8)9/h14,18,20-23,28-29,32H,10-13,15-17,19,24-27,30-31,50H2,1-9H3/b36-14-,40-28-,52-44+
InChIKeyHRKHBXLCORTFEZ-OYYLRLQQSA-N
XLogP10.27
TPSA109.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.10
LogP ≤ 510.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-7-(8-ethyl-7-fluoronaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide with MolForge

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Related Compounds

2-{4-[4-(7-Fluoro-naphthalen-1-yl)-piperazin-1-yl]-butoxy}-4,8-dimethyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 21073226
N-[2-[[5-ethyl-2-[[(1S,3S)-3-fluorocyclohexyl]methoxy]-6-[[(8-methylnaphthalen-1-yl)amino]methyl]pyrimidin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide
CID 142595681
4-[[6-ethyl-5-[4-(4-fluoronaphthalen-1-yl)butyl]-2-[(2R)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]butanenitrile
CID 146478309
(E)-1-[4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one
CID 155794162
2-fluoro-1-[(3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 162382783
2-fluoro-1-[(2R)-4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 162382903
2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-[2-(8-methylnaphthalen-1-yl)ethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 163561452
(E)-1-[2-but-2-ynyl-4-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-5-[4-(8-methylnaphthalen-1-yl)butyl]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one
CID 163814205
2-fluoro-1-[4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 166673496
2-[(2S)-4-[6-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-methylpyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167122600
(3S,5S)-1-[4-ethyl-6-[(3S)-3-ethylpiperazin-1-yl]-5-[4-(8-methylnaphthalen-1-yl)butyl]pyrimidin-2-yl]oxy-5-fluoro-3-methylheptane-2-thione
CID 169627447
1-[(3R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 171611878

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-7-(8-ethyl-7-fluoronaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The IUPAC name of (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-7-(8-ethyl-7-fluoronaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 172596330) is (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-7-(8-ethyl-7-fluoronaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-7-(8-ethyl-7-fluoronaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-7-(8-ethyl-7-fluoronaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is C/C=C1C(=N/C(C)CC)\C(c2cccc3ccc(F)c(CC)c23)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2\1.
What is the InChIKey of (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-7-(8-ethyl-7-fluoronaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The InChIKey is HRKHBXLCORTFEZ-OYYLRLQQSA-N. The full InChI is InChI=1S/C48H66FN7O2/c1-10-15-17-25-48(7,24-16-11-2)31-58-47-53-41-29-38(37-21-18-20-33-22-23-39(49)35(13-4)42(33)37)44(52-32(6)12-3)36(14-5)43(41)45(54-47)56-27-19-26-51-34(30-56)28-40(50)46(57)55(8)9/h14,18,20-23,28-29,32H,10-13,15-17,19,24-27,30-31,50H2,1-9H3/b36-14-,40-28-,52-44+.
What are the key properties of (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-7-(8-ethyl-7-fluoronaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
(Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-7-(8-ethyl-7-fluoronaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 792.10 g/mol, XLogP of 10.27, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-7-(8-ethyl-7-fluoronaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 172596330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).