2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[(2,2-difluorocyclopropyl)methyl]-1-methylcyclobutan-1-amine

C32H33ClF4N6O2S — CID 170967539

IUPAC2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[(2,2-difluorocyclopropyl)methyl]-1-methylcyclobutan-1-amine
SMILESCC1(NCC2CC2(F)F)CCC1.COc1nc(N2CCCOCC2)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1
InChIInChI=1S/C23H18ClF2N5O2S.C9H15F2N/c1-32-23-29-19-12(22(30-23)31-5-2-7-33-8-6-31)9-14(24)17(18(19)26)11-3-4-15(25)20-16(11)13(10-27)21(28)34-20;1-8(3-2-4-8)12-6-7-5-9(7,10)11/h3-4,9H,2,5-8,28H2,1H3;7,12H,2-6H2,1H3
InChIKeyMMJSLXBZHGARTK-UHFFFAOYSA-N
MW677.17 g/mol
LogP7.31
Rot. Bonds6

About 2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[(2,2-difluorocyclopropyl)methyl]-1-methylcyclobutan-1-amine

2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[(2,2-difluorocyclopropyl)methyl]-1-methylcyclobutan-1-amine (PubChem CID 170967539) has the molecular formula C32H33ClF4N6O2S and a molecular weight of 677.17 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[(2,2-difluorocyclopropyl)methyl]-1-methylcyclobutan-1-amine.

Molecular Properties

Compound Name2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[(2,2-difluorocyclopropyl)methyl]-1-methylcyclobutan-1-amine
PubChem CID170967539
Molecular FormulaC32H33ClF4N6O2S
Molecular Weight677.17 g/mol
Exact Mass676.20
IUPAC Name2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[(2,2-difluorocyclopropyl)methyl]-1-methylcyclobutan-1-amine
SMILESCC1(NCC2CC2(F)F)CCC1.COc1nc(N2CCCOCC2)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1
InChIInChI=1S/C23H18ClF2N5O2S.C9H15F2N/c1-32-23-29-19-12(22(30-23)31-5-2-7-33-8-6-31)9-14(24)17(18(19)26)11-3-4-15(25)20-16(11)13(10-27)21(28)34-20;1-8(3-2-4-8)12-6-7-5-9(7,10)11/h3-4,9H,2,5-8,28H2,1H3;7,12H,2-6H2,1H3
InChIKeyMMJSLXBZHGARTK-UHFFFAOYSA-N
XLogP7.31
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.17
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[(2,2-difluorocyclopropyl)methyl]-1-methylcyclobutan-1-amine with MolForge

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Related Compounds

2-amino-4-[6-chloro-2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170967489
2-amino-4-[4-(azetidin-1-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170767685
2-amino-4-[6-chloro-4-(5-cyclopropyl-1,4-oxazepan-4-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170967503
1-[7-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carbonyl]-1,2,4-triazole-3-carbonitrile
CID 170571658
2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 164878384
2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 177000282
2-amino-4-[6-chloro-4-[6-(difluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 169153597
8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile
CID 171415739
2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 171415534
2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-9-azaspiro[3.6]decan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 169126203
2-amino-4-[6-chloro-4-(3,3-difluoro-1,7-diazaspiro[3.4]octan-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170319082
2-amino-4-[6-chloro-8-fluoro-2-[[(6E)-6-(1-fluoroethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 174184193

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[(2,2-difluorocyclopropyl)methyl]-1-methylcyclobutan-1-amine?
The IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[(2,2-difluorocyclopropyl)methyl]-1-methylcyclobutan-1-amine (CID 170967539) is 2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[(2,2-difluorocyclopropyl)methyl]-1-methylcyclobutan-1-amine.
What is the SMILES notation for 2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[(2,2-difluorocyclopropyl)methyl]-1-methylcyclobutan-1-amine?
The canonical SMILES for 2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[(2,2-difluorocyclopropyl)methyl]-1-methylcyclobutan-1-amine is CC1(NCC2CC2(F)F)CCC1.COc1nc(N2CCCOCC2)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.
What is the InChIKey of 2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[(2,2-difluorocyclopropyl)methyl]-1-methylcyclobutan-1-amine?
The InChIKey is MMJSLXBZHGARTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N5O2S.C9H15F2N/c1-32-23-29-19-12(22(30-23)31-5-2-7-33-8-6-31)9-14(24)17(18(19)26)11-3-4-15(25)20-16(11)13(10-27)21(28)34-20;1-8(3-2-4-8)12-6-7-5-9(7,10)11/h3-4,9H,2,5-8,28H2,1H3;7,12H,2-6H2,1H3.
What are the key properties of 2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[(2,2-difluorocyclopropyl)methyl]-1-methylcyclobutan-1-amine?
2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[(2,2-difluorocyclopropyl)methyl]-1-methylcyclobutan-1-amine has a molecular weight of 677.17 g/mol, XLogP of 7.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[(2,2-difluorocyclopropyl)methyl]-1-methylcyclobutan-1-amine is sourced from PubChem (CID 170967539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).