1-[3-amino-5-[(1R)-1-[[7-ethynyl-6-(2-methoxyethoxy)-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol

C26H30F2N4O3 — CID 164873054

IUPAC1-[3-amino-5-[(1R)-1-[[7-ethynyl-6-(2-methoxyethoxy)-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol
SMILESC#Cc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)C(C)(C)O)c3)c2cc1OCCOC
InChIInChI=1S/C26H30F2N4O3/c1-7-17-12-22-21(14-23(17)35-9-8-34-6)24(32-16(3)31-22)30-15(2)18-10-19(13-20(29)11-18)26(27,28)25(4,5)33/h1,10-15,33H,8-9,29H2,2-6H3,(H,30,31,32)/t15-/m1/s1
InChIKeyKMJBSIKHKCXCEA-OAHLLOKOSA-N
MW484.55 g/mol
LogP4.56
Rot. Bonds9

About 1-[3-amino-5-[(1R)-1-[[7-ethynyl-6-(2-methoxyethoxy)-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol

1-[3-amino-5-[(1R)-1-[[7-ethynyl-6-(2-methoxyethoxy)-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol (PubChem CID 164873054) has the molecular formula C26H30F2N4O3 and a molecular weight of 484.55 g/mol. Its IUPAC name is 1-[3-amino-5-[(1R)-1-[[7-ethynyl-6-(2-methoxyethoxy)-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3-amino-5-[(1R)-1-[[7-ethynyl-6-(2-methoxyethoxy)-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol
PubChem CID164873054
Molecular FormulaC26H30F2N4O3
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC Name1-[3-amino-5-[(1R)-1-[[7-ethynyl-6-(2-methoxyethoxy)-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol
SMILESC#Cc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)C(C)(C)O)c3)c2cc1OCCOC
InChIInChI=1S/C26H30F2N4O3/c1-7-17-12-22-21(14-23(17)35-9-8-34-6)24(32-16(3)31-22)30-15(2)18-10-19(13-20(29)11-18)26(27,28)25(4,5)33/h1,10-15,33H,8-9,29H2,2-6H3,(H,30,31,32)/t15-/m1/s1
InChIKeyKMJBSIKHKCXCEA-OAHLLOKOSA-N
XLogP4.56
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-amino-5-[(1R)-1-[[7-ethynyl-6-(2-methoxyethoxy)-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol with MolForge

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Related Compounds

1-[3-amino-5-[(1R)-1-[[6-(1,3-dimethoxypropan-2-yloxy)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol
CID 167029027
1-[3-amino-5-[(1R)-1-[[7-fluoro-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]quinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol
CID 170147039
N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N,2-dimethylpropanamide
CID 170145981
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine
CID 170317384
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1-methoxycyclopropyl)methoxy]-2-methylquinazolin-4-amine
CID 164873130
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1S)-1-[1-(methoxymethyl)cyclopropyl]ethoxy]-2-methylquinazolin-4-amine
CID 167028841
N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 174181337
ethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate
CID 166066167
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 167197512
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone
CID 164550500
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(2R)-2-(oxetan-3-yloxy)propoxy]quinazolin-4-amine
CID 163261858
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate
CID 167197387

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-[(1R)-1-[[7-ethynyl-6-(2-methoxyethoxy)-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol?
The IUPAC name of 1-[3-amino-5-[(1R)-1-[[7-ethynyl-6-(2-methoxyethoxy)-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol (CID 164873054) is 1-[3-amino-5-[(1R)-1-[[7-ethynyl-6-(2-methoxyethoxy)-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3-amino-5-[(1R)-1-[[7-ethynyl-6-(2-methoxyethoxy)-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol?
The canonical SMILES for 1-[3-amino-5-[(1R)-1-[[7-ethynyl-6-(2-methoxyethoxy)-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol is C#Cc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)C(C)(C)O)c3)c2cc1OCCOC.
What is the InChIKey of 1-[3-amino-5-[(1R)-1-[[7-ethynyl-6-(2-methoxyethoxy)-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol?
The InChIKey is KMJBSIKHKCXCEA-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H30F2N4O3/c1-7-17-12-22-21(14-23(17)35-9-8-34-6)24(32-16(3)31-22)30-15(2)18-10-19(13-20(29)11-18)26(27,28)25(4,5)33/h1,10-15,33H,8-9,29H2,2-6H3,(H,30,31,32)/t15-/m1/s1.
What are the key properties of 1-[3-amino-5-[(1R)-1-[[7-ethynyl-6-(2-methoxyethoxy)-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol?
1-[3-amino-5-[(1R)-1-[[7-ethynyl-6-(2-methoxyethoxy)-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol has a molecular weight of 484.55 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-[(1R)-1-[[7-ethynyl-6-(2-methoxyethoxy)-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol is sourced from PubChem (CID 164873054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).