7-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-6-(trifluoromethyl)quinazolin-4-amine

C22H24BrF5N4O3S — CID 170767302

IUPAC7-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-6-(trifluoromethyl)quinazolin-4-amine
SMILESCN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Br)c(C(F)(F)F)cc12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H24BrF5N4O3S/c1-31(13-3-6-36(33,34)10-13)19-14-7-15(22(26,27)28)16(23)17(25)18(14)29-20(30-19)35-11-21-4-2-5-32(21)9-12(24)8-21/h7,12-13H,2-6,8-11H2,1H3/t12-,13+,21+/m1/s1
InChIKeyITFLMYPLXRVUGB-BHVCSQLQSA-N
MW599.42 g/mol
LogP4.13
Rot. Bonds5

About 7-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-6-(trifluoromethyl)quinazolin-4-amine

7-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-6-(trifluoromethyl)quinazolin-4-amine (PubChem CID 170767302) has the molecular formula C22H24BrF5N4O3S and a molecular weight of 599.42 g/mol. Its IUPAC name is 7-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-6-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound Name7-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-6-(trifluoromethyl)quinazolin-4-amine
PubChem CID170767302
Molecular FormulaC22H24BrF5N4O3S
Molecular Weight599.42 g/mol
Exact Mass598.07
IUPAC Name7-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-6-(trifluoromethyl)quinazolin-4-amine
SMILESCN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Br)c(C(F)(F)F)cc12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H24BrF5N4O3S/c1-31(13-3-6-36(33,34)10-13)19-14-7-15(22(26,27)28)16(23)17(25)18(14)29-20(30-19)35-11-21-4-2-5-32(21)9-12(24)8-21/h7,12-13H,2-6,8-11H2,1H3/t12-,13+,21+/m1/s1
InChIKeyITFLMYPLXRVUGB-BHVCSQLQSA-N
XLogP4.13
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.42
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-6-(trifluoromethyl)quinazolin-4-amine with MolForge

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Related Compounds

7-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-6-(trifluoromethyl)quinazolin-4-amine
CID 170768554
2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(1-oxothian-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170767203
tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176641438
1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one
CID 166489645
2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3-methoxycyclobutyl)-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170768759
2-amino-4-[4-[(1-ethyl-5-oxopyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170767157
2-amino-4-[4-[(1-but-2-ynoyl-2-methylpyrrolidin-3-yl)-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170766830
7-bromo-4-[[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]-methylamino]-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile
CID 175989626
2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(5-methyl-1-propanoylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170766659
3-[7-bromo-2-[(2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]oxyborolane-1-carbonitrile
CID 168976385
tert-butyl 3-[7-bromo-6-(difluoromethyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170004365
4-[4-[[(4S)-2-azabicyclo[2.1.1]hexan-5-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164903955

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-6-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of 7-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-6-(trifluoromethyl)quinazolin-4-amine (CID 170767302) is 7-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-6-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for 7-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-6-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for 7-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-6-(trifluoromethyl)quinazolin-4-amine is CN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Br)c(C(F)(F)F)cc12)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 7-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-6-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is ITFLMYPLXRVUGB-BHVCSQLQSA-N. The full InChI is InChI=1S/C22H24BrF5N4O3S/c1-31(13-3-6-36(33,34)10-13)19-14-7-15(22(26,27)28)16(23)17(25)18(14)29-20(30-19)35-11-21-4-2-5-32(21)9-12(24)8-21/h7,12-13H,2-6,8-11H2,1H3/t12-,13+,21+/m1/s1.
What are the key properties of 7-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-6-(trifluoromethyl)quinazolin-4-amine?
7-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-6-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 599.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-6-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 170767302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).