3-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-ethylsulfanyl-8-phenylmethoxyquinazolin-7-yl]-5-fluoro-2-methanimidoyl-4-methylaniline

C33H35FN6OS — CID 176976241

IUPAC3-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-ethylsulfanyl-8-phenylmethoxyquinazolin-7-yl]-5-fluoro-2-methanimidoyl-4-methylaniline
SMILES[H]/N=C\c1c(N)cc(F)c(C)c1-c1c(C2CC2)cc2c(N3CC4CC3CN4)nc(SCC)nc2c1OCc1ccccc1
InChIInChI=1S/C33H35FN6OS/c1-3-42-33-38-30-24(32(39-33)40-16-21-11-22(40)15-37-21)12-23(20-9-10-20)29(31(30)41-17-19-7-5-4-6-8-19)28-18(2)26(34)13-27(36)25(28)14-35/h4-8,12-14,20-22,35,37H,3,9-11,15-17,36H2,1-2H3/b35-14-
InChIKeyBBJASMZDWSEPRU-BQIMNVTISA-N
MW582.75 g/mol
LogP6.44
Rot. Bonds9

About 3-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-ethylsulfanyl-8-phenylmethoxyquinazolin-7-yl]-5-fluoro-2-methanimidoyl-4-methylaniline

3-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-ethylsulfanyl-8-phenylmethoxyquinazolin-7-yl]-5-fluoro-2-methanimidoyl-4-methylaniline (PubChem CID 176976241) has the molecular formula C33H35FN6OS and a molecular weight of 582.75 g/mol. Its IUPAC name is 3-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-ethylsulfanyl-8-phenylmethoxyquinazolin-7-yl]-5-fluoro-2-methanimidoyl-4-methylaniline.

Molecular Properties

Compound Name3-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-ethylsulfanyl-8-phenylmethoxyquinazolin-7-yl]-5-fluoro-2-methanimidoyl-4-methylaniline
PubChem CID176976241
Molecular FormulaC33H35FN6OS
Molecular Weight582.75 g/mol
Exact Mass582.26
IUPAC Name3-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-ethylsulfanyl-8-phenylmethoxyquinazolin-7-yl]-5-fluoro-2-methanimidoyl-4-methylaniline
SMILES[H]/N=C\c1c(N)cc(F)c(C)c1-c1c(C2CC2)cc2c(N3CC4CC3CN4)nc(SCC)nc2c1OCc1ccccc1
InChIInChI=1S/C33H35FN6OS/c1-3-42-33-38-30-24(32(39-33)40-16-21-11-22(40)15-37-21)12-23(20-9-10-20)29(31(30)41-17-19-7-5-4-6-8-19)28-18(2)26(34)13-27(36)25(28)14-35/h4-8,12-14,20-22,35,37H,3,9-11,15-17,36H2,1-2H3/b35-14-
InChIKeyBBJASMZDWSEPRU-BQIMNVTISA-N
XLogP6.44
TPSA100.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2Z)-2-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-2-hydrazinylideneethylidene]-[(2S)-1-[(2S)-2-[[(1R)-2-hydroxy-1-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium
CID 170955767
[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-[3-fluoro-2-methyl-6-(methyliminomethyl)-5-propan-2-ylphenyl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-morpholin-4-ylmethanone
CID 167218356
2-[5-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-2-methyl-1,2,4-triazol-3-yl]-1,3-thiazole
CID 164875479
tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfanyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 164875412
1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-4-(cyclopropylmethyl)piperazin-2-one
CID 164875468
1-[2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
CID 170955589
(2S)-1-[2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
CID 170954932
1-[3-[7-[[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-methylidene-5H-pyrazolo[3,4-c]quinolin-2-yl]-4-methylpent-1-en-2-yl]-N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 176976674
(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 170956217
(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 170955586
(2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylcyclohexa-1,3-dien-1-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxybut-3-enoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methylpyrimidin-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170955616
(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyridazin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 170954870

Frequently Asked Questions

What is the IUPAC name of 3-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-ethylsulfanyl-8-phenylmethoxyquinazolin-7-yl]-5-fluoro-2-methanimidoyl-4-methylaniline?
The IUPAC name of 3-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-ethylsulfanyl-8-phenylmethoxyquinazolin-7-yl]-5-fluoro-2-methanimidoyl-4-methylaniline (CID 176976241) is 3-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-ethylsulfanyl-8-phenylmethoxyquinazolin-7-yl]-5-fluoro-2-methanimidoyl-4-methylaniline.
What is the SMILES notation for 3-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-ethylsulfanyl-8-phenylmethoxyquinazolin-7-yl]-5-fluoro-2-methanimidoyl-4-methylaniline?
The canonical SMILES for 3-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-ethylsulfanyl-8-phenylmethoxyquinazolin-7-yl]-5-fluoro-2-methanimidoyl-4-methylaniline is [H]/N=C\c1c(N)cc(F)c(C)c1-c1c(C2CC2)cc2c(N3CC4CC3CN4)nc(SCC)nc2c1OCc1ccccc1.
What is the InChIKey of 3-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-ethylsulfanyl-8-phenylmethoxyquinazolin-7-yl]-5-fluoro-2-methanimidoyl-4-methylaniline?
The InChIKey is BBJASMZDWSEPRU-BQIMNVTISA-N. The full InChI is InChI=1S/C33H35FN6OS/c1-3-42-33-38-30-24(32(39-33)40-16-21-11-22(40)15-37-21)12-23(20-9-10-20)29(31(30)41-17-19-7-5-4-6-8-19)28-18(2)26(34)13-27(36)25(28)14-35/h4-8,12-14,20-22,35,37H,3,9-11,15-17,36H2,1-2H3/b35-14-.
What are the key properties of 3-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-ethylsulfanyl-8-phenylmethoxyquinazolin-7-yl]-5-fluoro-2-methanimidoyl-4-methylaniline?
3-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-ethylsulfanyl-8-phenylmethoxyquinazolin-7-yl]-5-fluoro-2-methanimidoyl-4-methylaniline has a molecular weight of 582.75 g/mol, XLogP of 6.44, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-ethylsulfanyl-8-phenylmethoxyquinazolin-7-yl]-5-fluoro-2-methanimidoyl-4-methylaniline is sourced from PubChem (CID 176976241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).