4-[4-amino-6-chloro-8-fluoro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine

C22H21ClFN7OS — CID 176638952

IUPAC4-[4-amino-6-chloro-8-fluoro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine
SMILESCN1CCOC2CN(c3nc(N)c4cc(Cl)c(-c5cccc6sc(N)nc56)c(F)c4n3)CC21
InChIInChI=1S/C22H21ClFN7OS/c1-30-5-6-32-14-9-31(8-13(14)30)22-28-19-11(20(25)29-22)7-12(23)16(17(19)24)10-3-2-4-15-18(10)27-21(26)33-15/h2-4,7,13-14H,5-6,8-9H2,1H3,(H2,26,27)(H2,25,28,29)
InChIKeyRXMLHVQHASJWRX-UHFFFAOYSA-N
MW485.98 g/mol
LogP3.38
Rot. Bonds2

About 4-[4-amino-6-chloro-8-fluoro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine

4-[4-amino-6-chloro-8-fluoro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine (PubChem CID 176638952) has the molecular formula C22H21ClFN7OS and a molecular weight of 485.98 g/mol. Its IUPAC name is 4-[4-amino-6-chloro-8-fluoro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[4-amino-6-chloro-8-fluoro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine
PubChem CID176638952
Molecular FormulaC22H21ClFN7OS
Molecular Weight485.98 g/mol
Exact Mass485.12
IUPAC Name4-[4-amino-6-chloro-8-fluoro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine
SMILESCN1CCOC2CN(c3nc(N)c4cc(Cl)c(-c5cccc6sc(N)nc56)c(F)c4n3)CC21
InChIInChI=1S/C22H21ClFN7OS/c1-30-5-6-32-14-9-31(8-13(14)30)22-28-19-11(20(25)29-22)7-12(23)16(17(19)24)10-3-2-4-15-18(10)27-21(26)33-15/h2-4,7,13-14H,5-6,8-9H2,1H3,(H2,26,27)(H2,25,28,29)
InChIKeyRXMLHVQHASJWRX-UHFFFAOYSA-N
XLogP3.38
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-amino-6-chloro-8-fluoro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

4-[6-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 171061707
4-[6-chloro-8-fluoro-2-[3-(3-methyl-5-oxa-2,7-diazabicyclo[4.2.1]nonan-7-yl)azetidin-1-yl]-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 166103045
4-[6-chloro-2-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 166103022
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;1-methylpyrrolidine
CID 164879091
4-[6-chloro-8-fluoro-2-methoxy-4-(3-methoxyazepan-1-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine
CID 164878854
4-[6-chloro-4-(1,5-diazocan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 166103063
4-[6-chloro-4-(3,4-difluoroazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 164879011
4-[6-chloro-4-(6,6-difluoro-1,4-thiazepan-4-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;ethane;1-methylpyrrolidine
CID 164879056
4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 171061741
4-[6-chloro-8-fluoro-2-[2-(1-methylpiperidin-2-yl)ethoxy]-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 166103004
4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 164878394
1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-diazepan-5-one
CID 175526915

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-6-chloro-8-fluoro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 4-[4-amino-6-chloro-8-fluoro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine (CID 176638952) is 4-[4-amino-6-chloro-8-fluoro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-[4-amino-6-chloro-8-fluoro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[4-amino-6-chloro-8-fluoro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine is CN1CCOC2CN(c3nc(N)c4cc(Cl)c(-c5cccc6sc(N)nc56)c(F)c4n3)CC21.
What is the InChIKey of 4-[4-amino-6-chloro-8-fluoro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine?
The InChIKey is RXMLHVQHASJWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN7OS/c1-30-5-6-32-14-9-31(8-13(14)30)22-28-19-11(20(25)29-22)7-12(23)16(17(19)24)10-3-2-4-15-18(10)27-21(26)33-15/h2-4,7,13-14H,5-6,8-9H2,1H3,(H2,26,27)(H2,25,28,29).
What are the key properties of 4-[4-amino-6-chloro-8-fluoro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine?
4-[4-amino-6-chloro-8-fluoro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine has a molecular weight of 485.98 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-6-chloro-8-fluoro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 176638952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).