3-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline

C42H61FN6O2 — CID 172596317

IUPAC3-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline
SMILES[H]/N=C/c1c(N)cc(C2CC2)cc1C1=C(F)c2nc(OCC(C)(CCCC)CCCCC)nc(N3CCOCC(C)C3)c2C(=C/C)/C1=N\C(C)CC
InChIInChI=1S/C42H61FN6O2/c1-8-12-14-18-42(7,17-13-9-2)26-51-41-47-39-36(40(48-41)49-19-20-50-25-27(5)24-49)31(11-4)38(46-28(6)10-3)35(37(39)43)32-21-30(29-15-16-29)22-34(45)33(32)23-44/h11,21-23,27-29,44H,8-10,12-20,24-26,45H2,1-7H3/b31-11-,44-23+,46-38+
InChIKeyLGCMNQMXDRBHHA-CAJOJIJYSA-N
MW700.99 g/mol
LogP10.06
Rot. Bonds16

About 3-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline

3-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline (PubChem CID 172596317) has the molecular formula C42H61FN6O2 and a molecular weight of 700.99 g/mol. Its IUPAC name is 3-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline.

Molecular Properties

Compound Name3-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline
PubChem CID172596317
Molecular FormulaC42H61FN6O2
Molecular Weight700.99 g/mol
Exact Mass700.48
IUPAC Name3-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline
SMILES[H]/N=C/c1c(N)cc(C2CC2)cc1C1=C(F)c2nc(OCC(C)(CCCC)CCCCC)nc(N3CCOCC(C)C3)c2C(=C/C)/C1=N\C(C)CC
InChIInChI=1S/C42H61FN6O2/c1-8-12-14-18-42(7,17-13-9-2)26-51-41-47-39-36(40(48-41)49-19-20-50-25-27(5)24-49)31(11-4)38(46-28(6)10-3)35(37(39)43)32-21-30(29-15-16-29)22-34(45)33(32)23-44/h11,21-23,27-29,44H,8-10,12-20,24-26,45H2,1-7H3/b31-11-,44-23+,46-38+
InChIKeyLGCMNQMXDRBHHA-CAJOJIJYSA-N
XLogP10.06
TPSA109.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.99
LogP ≤ 510.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze 3-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[5-[[6-[(5R)-5,6-dimethyl-1,4-oxazepan-4-yl]-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]-3-fluoropiperidine-1-carboxylate
CID 135279230
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-[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-[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
N-[2-methanimidoyl-4-methyl-5-(oxan-4-yl)phenyl]-2-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-amine
CID 145234224
4-Methyl-6-[3-[2-methyl-4-(oxolan-3-yl)phenyl]-1,4-oxazepan-4-yl]pyrimidin-2-amine
CID 167006644
4-[3-(3-Amino-2-methanimidoylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 167006839
(Z)-2-amino-3-[1-[(5Z)-7-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-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;ethane
CID 172596250
(Z)-2-amino-3-[1-[6-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596301
1-[1-[[7-(8-ethylnaphthalen-1-yl)-4-(6-ethyl-1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine
CID 176002235
1-[1-[[7-(8-ethylnaphthalen-1-yl)-4-(6-methyl-1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine
CID 176002539
(Z)-2-amino-3-[1-[(5Z)-7-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-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 172596251

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline?
The IUPAC name of 3-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline (CID 172596317) is 3-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline.
What is the SMILES notation for 3-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline?
The canonical SMILES for 3-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline is [H]/N=C/c1c(N)cc(C2CC2)cc1C1=C(F)c2nc(OCC(C)(CCCC)CCCCC)nc(N3CCOCC(C)C3)c2C(=C/C)/C1=N\C(C)CC.
What is the InChIKey of 3-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline?
The InChIKey is LGCMNQMXDRBHHA-CAJOJIJYSA-N. The full InChI is InChI=1S/C42H61FN6O2/c1-8-12-14-18-42(7,17-13-9-2)26-51-41-47-39-36(40(48-41)49-19-20-50-25-27(5)24-49)31(11-4)38(46-28(6)10-3)35(37(39)43)32-21-30(29-15-16-29)22-34(45)33(32)23-44/h11,21-23,27-29,44H,8-10,12-20,24-26,45H2,1-7H3/b31-11-,44-23+,46-38+.
What are the key properties of 3-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline?
3-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline has a molecular weight of 700.99 g/mol, XLogP of 10.06, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline is sourced from PubChem (CID 172596317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).