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

C39H54F3N9O2 — CID 172596472

IUPAC(Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
SMILES[H]/N=C1/C(c2nc(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
InChIInChI=1S/C39H54F3N9O2/c1-8-11-13-16-38(5,15-12-9-2)23-53-37-47-29-21-27(34-32(39(40,41)42)24(4)19-30(44)48-34)33(45)26(10-3)31(29)35(49-37)51-18-14-17-46-25(22-51)20-28(43)36(52)50(6)7/h10,19-21,45H,8-9,11-18,22-23,43H2,1-7H3,(H2,44,48)/b26-10-,28-20-,45-33+
InChIKeyWWZRYLGHIRDCBH-LYRPORTJSA-N
MW737.92 g/mol
LogP7.50
Rot. Bonds14

About (Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-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-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 172596472) has the molecular formula C39H54F3N9O2 and a molecular weight of 737.92 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-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-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
PubChem CID172596472
Molecular FormulaC39H54F3N9O2
Molecular Weight737.92 g/mol
Exact Mass737.44
IUPAC Name(Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
SMILES[H]/N=C1/C(c2nc(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
InChIInChI=1S/C39H54F3N9O2/c1-8-11-13-16-38(5,15-12-9-2)23-53-37-47-29-21-27(34-32(39(40,41)42)24(4)19-30(44)48-34)33(45)26(10-3)31(29)35(49-37)51-18-14-17-46-25(22-51)20-28(43)36(52)50(6)7/h10,19-21,45H,8-9,11-18,22-23,43H2,1-7H3,(H2,44,48)/b26-10-,28-20-,45-33+
InChIKeyWWZRYLGHIRDCBH-LYRPORTJSA-N
XLogP7.50
TPSA159.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.92
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-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-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146389873
2-[[2-amino-5-[2-methyl-6-(trifluoromethyl)pyridin-4-yl]-6-phenylpyrimidin-4-yl]-methylamino]-N,N-diethylacetamide
CID 153393450
1-[(2R)-4-[7-(2,3-difluorophenyl)-2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 155793808
1-[3-[[7-[6-Amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-methylbutoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 170704707
(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-[(E)-C-[(6Z)-4-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-ethylidene-5-imino-2-methylcyclohexa-1,3-dien-1-yl]-N-[(Z)-1-[2-(2-fluorobutyl)-2-methyloctoxy]pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-methylpropane
CID 172596175
(Z)-2-amino-3-[1-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-6-(4,4-difluoropentan-2-ylimino)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596187
(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
(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
(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
(Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-methylpropane
CID 172596471
(Z)-2-amino-3-[1-[(5Z)-7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596596

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-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-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 172596472) is (Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-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-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-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-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is [H]/N=C1/C(c2nc(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.
What is the InChIKey of (Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The InChIKey is WWZRYLGHIRDCBH-LYRPORTJSA-N. The full InChI is InChI=1S/C39H54F3N9O2/c1-8-11-13-16-38(5,15-12-9-2)23-53-37-47-29-21-27(34-32(39(40,41)42)24(4)19-30(44)48-34)33(45)26(10-3)31(29)35(49-37)51-18-14-17-46-25(22-51)20-28(43)36(52)50(6)7/h10,19-21,45H,8-9,11-18,22-23,43H2,1-7H3,(H2,44,48)/b26-10-,28-20-,45-33+.
What are the key properties of (Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-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-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 737.92 g/mol, XLogP of 7.50, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 172596472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).