N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine

C27H32F3N3O4 — CID 167258883

IUPACN-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine
SMILESCOCC(F)(F)c1cccc([C@@H](C)Nc2nc(C)nc3cc(OC)c(C4(OC)CCOCC4)cc23)c1F
InChIInChI=1S/C27H32F3N3O4/c1-16(18-7-6-8-20(24(18)28)27(29,30)15-34-3)31-25-19-13-21(26(36-5)9-11-37-12-10-26)23(35-4)14-22(19)32-17(2)33-25/h6-8,13-14,16H,9-12,15H2,1-5H3,(H,31,32,33)/t16-/m1/s1
InChIKeyUQMQKWRMSDMDGL-MRXNPFEDSA-N
MW519.56 g/mol
LogP5.65
Rot. Bonds9

About N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine

N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine (PubChem CID 167258883) has the molecular formula C27H32F3N3O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine
PubChem CID167258883
Molecular FormulaC27H32F3N3O4
Molecular Weight519.56 g/mol
Exact Mass519.23
IUPAC NameN-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine
SMILESCOCC(F)(F)c1cccc([C@@H](C)Nc2nc(C)nc3cc(OC)c(C4(OC)CCOCC4)cc23)c1F
InChIInChI=1S/C27H32F3N3O4/c1-16(18-7-6-8-20(24(18)28)27(29,30)15-34-3)31-25-19-13-21(26(36-5)9-11-37-12-10-26)23(35-4)14-22(19)32-17(2)33-25/h6-8,13-14,16H,9-12,15H2,1-5H3,(H,31,32,33)/t16-/m1/s1
InChIKeyUQMQKWRMSDMDGL-MRXNPFEDSA-N
XLogP5.65
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-7-chloro-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine
CID 167258892
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[[1-[(1R)-1-methoxyethyl]cyclopropyl]methoxy]-2-methylquinazolin-4-amine
CID 167028916
4'-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-2',6'-dimethylspiro[oxane-4,8'-pyrrolo[2,3-g]quinazoline]-7'-one
CID 175593873
7-chloro-N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethyl]-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine
CID 172678929
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-7-(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 175443386
6-[(1R)-1-[1-[(dimethylamino)methyl]cyclobutyl]ethoxy]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methylquinazolin-4-amine
CID 167028957
1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[7-methoxy-6-[[1-(1-methoxyethyl)cyclopropyl]methoxy]-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
CID 170146052
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-ol
CID 169087318
3-[(1R)-1-[[6-(1-acetyl-4-methoxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 167494665
N-[2-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N-methylmethanesulfonamide
CID 170145963
2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-yl)amino]ethyl]phenyl]ethanol
CID 156547605
N-[(1R)-1-[3-[1,1-difluoro-3-(1-propan-2-ylazetidin-3-yl)propyl]-2-fluorophenyl]ethyl]-6-(1-isocyanocyclopropyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 167376154

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine?
The IUPAC name of N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine (CID 167258883) is N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine is COCC(F)(F)c1cccc([C@@H](C)Nc2nc(C)nc3cc(OC)c(C4(OC)CCOCC4)cc23)c1F.
What is the InChIKey of N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine?
The InChIKey is UQMQKWRMSDMDGL-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H32F3N3O4/c1-16(18-7-6-8-20(24(18)28)27(29,30)15-34-3)31-25-19-13-21(26(36-5)9-11-37-12-10-26)23(35-4)14-22(19)32-17(2)33-25/h6-8,13-14,16H,9-12,15H2,1-5H3,(H,31,32,33)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine?
N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine has a molecular weight of 519.56 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine is sourced from PubChem (CID 167258883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).