2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C30H30ClF2N7O2S — CID 167467334

IUPAC2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCN1CCC[C@@]1(CO)COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1
InChIInChI=1S/C30H30ClF2N7O2S/c1-39-8-2-7-30(39,13-41)14-42-29-37-25-18(28(38-29)40-11-15-3-4-16(12-40)36-15)9-20(31)23(24(25)33)17-5-6-21(32)26-22(17)19(10-34)27(35)43-26/h5-6,9,15-16,36,41H,2-4,7-8,11-14,35H2,1H3/t15?,16?,30-/m1/s1
InChIKeyZSTUGCWMMUDDIZ-RPFWBBBYSA-N
MW626.13 g/mol
LogP4.67
Rot. Bonds6

About 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 167467334) has the molecular formula C30H30ClF2N7O2S and a molecular weight of 626.13 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
PubChem CID167467334
Molecular FormulaC30H30ClF2N7O2S
Molecular Weight626.13 g/mol
Exact Mass625.18
IUPAC Name2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCN1CCC[C@@]1(CO)COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1
InChIInChI=1S/C30H30ClF2N7O2S/c1-39-8-2-7-30(39,13-41)14-42-29-37-25-18(28(38-29)40-11-15-3-4-16(12-40)36-15)9-20(31)23(24(25)33)17-5-6-21(32)26-22(17)19(10-34)27(35)43-26/h5-6,9,15-16,36,41H,2-4,7-8,11-14,35H2,1H3/t15?,16?,30-/m1/s1
InChIKeyZSTUGCWMMUDDIZ-RPFWBBBYSA-N
XLogP4.67
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.13
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-[6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 174173392
2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[3-(difluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170274847
tert-butyl 3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167467310
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 176824942
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-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 166080555
2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 169126353
2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 164878636
2-amino-4-[6-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-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 174184392
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 166075987
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-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 171073340
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(3-methoxyoxetan-3-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 175998361

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 167467334) is 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CN1CCC[C@@]1(CO)COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.
What is the InChIKey of 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The InChIKey is ZSTUGCWMMUDDIZ-RPFWBBBYSA-N. The full InChI is InChI=1S/C30H30ClF2N7O2S/c1-39-8-2-7-30(39,13-41)14-42-29-37-25-18(28(38-29)40-11-15-3-4-16(12-40)36-15)9-20(31)23(24(25)33)17-5-6-21(32)26-22(17)19(10-34)27(35)43-26/h5-6,9,15-16,36,41H,2-4,7-8,11-14,35H2,1H3/t15?,16?,30-/m1/s1.
What are the key properties of 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 626.13 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 167467334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).