1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine

C27H32F2N6O — CID 170096968

IUPAC1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine
SMILESCOc1cccc(F)c1-c1c(C)cc2c(N3CC4CCC(C3)N4)nc(N3CC(N(C)C)C3)nc2c1F
InChIInChI=1S/C27H32F2N6O/c1-15-10-19-25(24(29)22(15)23-20(28)6-5-7-21(23)36-4)31-27(35-13-18(14-35)33(2)3)32-26(19)34-11-16-8-9-17(12-34)30-16/h5-7,10,16-18,30H,8-9,11-14H2,1-4H3
InChIKeySXCFQSQNFKUOIO-UHFFFAOYSA-N
MW494.59 g/mol
LogP3.58
Rot. Bonds5

About 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine

1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine (PubChem CID 170096968) has the molecular formula C27H32F2N6O and a molecular weight of 494.59 g/mol. Its IUPAC name is 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine.

Molecular Properties

Compound Name1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine
PubChem CID170096968
Molecular FormulaC27H32F2N6O
Molecular Weight494.59 g/mol
Exact Mass494.26
IUPAC Name1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine
SMILESCOc1cccc(F)c1-c1c(C)cc2c(N3CC4CCC(C3)N4)nc(N3CC(N(C)C)C3)nc2c1F
InChIInChI=1S/C27H32F2N6O/c1-15-10-19-25(24(29)22(15)23-20(28)6-5-7-21(23)36-4)31-27(35-13-18(14-35)33(2)3)32-26(19)34-11-16-8-9-17(12-34)30-16/h5-7,10,16-18,30H,8-9,11-14H2,1-4H3
InChIKeySXCFQSQNFKUOIO-UHFFFAOYSA-N
XLogP3.58
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine with MolForge

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Related Compounds

1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine
CID 130202068
4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 122602157
1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine
CID 170095925
tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 178152551
1-[4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122601982
4-[6-chloro-4-[(1R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170094405
4-[6-chloro-4-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 175961439
4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 171792574
4-[6-chloro-4-(2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170086937
6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoro-6-methoxyphenyl)quinazoline
CID 167161678
2-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 167400124
2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-[4-(dimethylamino)phenyl]ethyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 162766582

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine?
The IUPAC name of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine (CID 170096968) is 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine.
What is the SMILES notation for 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine?
The canonical SMILES for 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine is COc1cccc(F)c1-c1c(C)cc2c(N3CC4CCC(C3)N4)nc(N3CC(N(C)C)C3)nc2c1F.
What is the InChIKey of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine?
The InChIKey is SXCFQSQNFKUOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O/c1-15-10-19-25(24(29)22(15)23-20(28)6-5-7-21(23)36-4)31-27(35-13-18(14-35)33(2)3)32-26(19)34-11-16-8-9-17(12-34)30-16/h5-7,10,16-18,30H,8-9,11-14H2,1-4H3.
What are the key properties of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine?
1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine has a molecular weight of 494.59 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine is sourced from PubChem (CID 170096968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).