(Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-(2,3-dimethylbutylidene)-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C45H64F3N9O2 — CID 172596223

IUPAC(Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-(2,3-dimethylbutylidene)-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
SMILES[H]/N=C1/C(c2c(/C=N/[H])c(N)cc(C)c2C(F)(F)F)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2/C1=C/C(C)C(C)C
InChIInChI=1S/C45H64F3N9O2/c1-10-12-14-17-44(7,16-13-11-2)26-59-43-54-36-23-32(37-33(24-49)34(50)21-29(6)39(37)45(46,47)48)40(52)31(20-28(5)27(3)4)38(36)41(55-43)57-19-15-18-53-30(25-57)22-35(51)42(58)56(8)9/h20-24,27-28,49,52H,10-19,25-26,50-51H2,1-9H3/b31-20-,35-22-,49-24+,52-40+
InChIKeyYIXVAJABMPGGRB-KEEDGYPASA-N
MW820.06 g/mol
LogP9.37
Rot. Bonds17

About (Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-(2,3-dimethylbutylidene)-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

(Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-(2,3-dimethylbutylidene)-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 172596223) has the molecular formula C45H64F3N9O2 and a molecular weight of 820.06 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-(2,3-dimethylbutylidene)-6-iminoquinazolin-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)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-(2,3-dimethylbutylidene)-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
PubChem CID172596223
Molecular FormulaC45H64F3N9O2
Molecular Weight820.06 g/mol
Exact Mass819.51
IUPAC Name(Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-(2,3-dimethylbutylidene)-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
SMILES[H]/N=C1/C(c2c(/C=N/[H])c(N)cc(C)c2C(F)(F)F)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2/C1=C/C(C)C(C)C
InChIInChI=1S/C45H64F3N9O2/c1-10-12-14-17-44(7,16-13-11-2)26-59-43-54-36-23-32(37-33(24-49)34(50)21-29(6)39(37)45(46,47)48)40(52)31(20-28(5)27(3)4)38(36)41(55-43)57-19-15-18-53-30(25-57)22-35(51)42(58)56(8)9/h20-24,27-28,49,52H,10-19,25-26,50-51H2,1-9H3/b31-20-,35-22-,49-24+,52-40+
InChIKeyYIXVAJABMPGGRB-KEEDGYPASA-N
XLogP9.37
TPSA170.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.06
LogP ≤ 59.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-(2,3-dimethylbutylidene)-6-iminoquinazolin-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

1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 142595332
1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 142595529
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
1-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 146389514
1-[4-[7-[3-Amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 146389531
1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 146610183
1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 163555954
1-[(3S)-4-[(6S,7S)-7-[3-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 166560862
1-[(3S)-4-[(6R,7R)-7-[3-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 166560883
3-[(5Z)-6-butan-2-ylimino-5-ethylidene-8-fluoro-2-[2-(2-fluorobutyl)-2-methylheptoxy]-4-(3-methyl-1,3,5-oxadiazepan-5-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline
CID 172595980
(Z)-2-amino-3-[1-[(5Z)-7-[2-[(E)-1-cyanoprop-1-enyl]-3-(methylamino)phenyl]-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596057
(Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methyloctoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-methylpropane
CID 172596310

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-(2,3-dimethylbutylidene)-6-iminoquinazolin-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)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-(2,3-dimethylbutylidene)-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 172596223) is (Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-(2,3-dimethylbutylidene)-6-iminoquinazolin-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)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-(2,3-dimethylbutylidene)-6-iminoquinazolin-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)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-(2,3-dimethylbutylidene)-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is [H]/N=C1/C(c2c(/C=N/[H])c(N)cc(C)c2C(F)(F)F)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2/C1=C/C(C)C(C)C.
What is the InChIKey of (Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-(2,3-dimethylbutylidene)-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The InChIKey is YIXVAJABMPGGRB-KEEDGYPASA-N. The full InChI is InChI=1S/C45H64F3N9O2/c1-10-12-14-17-44(7,16-13-11-2)26-59-43-54-36-23-32(37-33(24-49)34(50)21-29(6)39(37)45(46,47)48)40(52)31(20-28(5)27(3)4)38(36)41(55-43)57-19-15-18-53-30(25-57)22-35(51)42(58)56(8)9/h20-24,27-28,49,52H,10-19,25-26,50-51H2,1-9H3/b31-20-,35-22-,49-24+,52-40+.
What are the key properties of (Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-(2,3-dimethylbutylidene)-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
(Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-(2,3-dimethylbutylidene)-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 820.06 g/mol, XLogP of 9.37, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-(2,3-dimethylbutylidene)-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 172596223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).