N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[1-(oxetan-3-yl)propoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine

C25H25FN6O2S — CID 171089122

IUPACN-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[1-(oxetan-3-yl)propoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine
SMILESCCC(Oc1cc(C(=C/N)/C=N/C)cc2ncnc(Nc3ccc4ncsc4c3F)c12)C1COC1
InChIInChI=1S/C25H25FN6O2S/c1-3-20(16-10-33-11-16)34-21-7-14(15(8-27)9-28-2)6-19-22(21)25(30-12-29-19)32-17-4-5-18-24(23(17)26)35-13-31-18/h4-9,12-13,16,20H,3,10-11,27H2,1-2H3,(H,29,30,32)/b15-8+,28-9+
InChIKeyJAIUOLJZCPYTHP-YFHGMXKBSA-N
MW492.58 g/mol
LogP4.93
Rot. Bonds8

About N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[1-(oxetan-3-yl)propoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine

N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[1-(oxetan-3-yl)propoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine (PubChem CID 171089122) has the molecular formula C25H25FN6O2S and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[1-(oxetan-3-yl)propoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[1-(oxetan-3-yl)propoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine
PubChem CID171089122
Molecular FormulaC25H25FN6O2S
Molecular Weight492.58 g/mol
Exact Mass492.17
IUPAC NameN-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[1-(oxetan-3-yl)propoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine
SMILESCCC(Oc1cc(C(=C/N)/C=N/C)cc2ncnc(Nc3ccc4ncsc4c3F)c12)C1COC1
InChIInChI=1S/C25H25FN6O2S/c1-3-20(16-10-33-11-16)34-21-7-14(15(8-27)9-28-2)6-19-22(21)25(30-12-29-19)32-17-4-5-18-24(23(17)26)35-13-31-18/h4-9,12-13,16,20H,3,10-11,27H2,1-2H3,(H,29,30,32)/b15-8+,28-9+
InChIKeyJAIUOLJZCPYTHP-YFHGMXKBSA-N
XLogP4.93
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[1-(oxetan-3-yl)propoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine with MolForge

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Related Compounds

N-[7-[(E)-1-amino-2-methoxy-3-methyliminoprop-1-enyl]-5-[1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine
CID 171088827
2-[(1R)-1-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxyethyl]propane-1,3-diol
CID 171089265
N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[(2S,3R)-2-methyloxetan-3-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088910
N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-cyclopent-3-en-1-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089215
N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[1-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089015
7-fluoro-N-[5-[(1S)-1-(1-methylazetidin-3-yl)ethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089435
7-fluoro-N-[5-[(2R)-1-methoxypropan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088977
N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[2-(dimethylamino)ethoxy]quinazolin-4-yl]-2,3-dihydro-1,3-benzothiazol-6-amine
CID 171088853
7-fluoro-N-[5-[(1R)-1-[1-[[4-[4-[(7-fluoro-1,3-benzothiazol-6-yl)amino]-5-[(1S)-1-(1-methylazetidin-3-yl)ethoxy]quinazolin-7-yl]-1H-pyrazol-5-yl]methyl]azetidin-3-yl]ethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089440
7-fluoro-N-[7-(4-methylpiperazin-1-yl)-5-[(1Z)-1-(oxolan-2-ylidene)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088998
7-fluoro-N-[5-[(3S)-1-methylpiperidin-3-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089139
7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[2-(azetidin-1-yl)ethoxy]-N-(3-ethenylsulfanyl-4-methylphenyl)quinazolin-4-amine
CID 171089526

Frequently Asked Questions

What is the IUPAC name of N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[1-(oxetan-3-yl)propoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine?
The IUPAC name of N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[1-(oxetan-3-yl)propoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine (CID 171089122) is N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[1-(oxetan-3-yl)propoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[1-(oxetan-3-yl)propoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[1-(oxetan-3-yl)propoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine is CCC(Oc1cc(C(=C/N)/C=N/C)cc2ncnc(Nc3ccc4ncsc4c3F)c12)C1COC1.
What is the InChIKey of N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[1-(oxetan-3-yl)propoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine?
The InChIKey is JAIUOLJZCPYTHP-YFHGMXKBSA-N. The full InChI is InChI=1S/C25H25FN6O2S/c1-3-20(16-10-33-11-16)34-21-7-14(15(8-27)9-28-2)6-19-22(21)25(30-12-29-19)32-17-4-5-18-24(23(17)26)35-13-31-18/h4-9,12-13,16,20H,3,10-11,27H2,1-2H3,(H,29,30,32)/b15-8+,28-9+.
What are the key properties of N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[1-(oxetan-3-yl)propoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine?
N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[1-(oxetan-3-yl)propoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine has a molecular weight of 492.58 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[1-(oxetan-3-yl)propoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine is sourced from PubChem (CID 171089122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).