7-fluoro-N-[5-[(1S)-1-(1-methylazetidin-3-yl)ethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine

C25H24FN7OS — CID 171089435

IUPAC7-fluoro-N-[5-[(1S)-1-(1-methylazetidin-3-yl)ethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
SMILESC[C@H](Oc1cc(-c2cnn(C)c2)cc2ncnc(Nc3ccc4ncsc4c3F)c12)C1CN(C)C1
InChIInChI=1S/C25H24FN7OS/c1-14(17-9-32(2)10-17)34-21-7-15(16-8-30-33(3)11-16)6-20-22(21)25(28-12-27-20)31-18-4-5-19-24(23(18)26)35-13-29-19/h4-8,11-14,17H,9-10H2,1-3H3,(H,27,28,31)/t14-/m0/s1
InChIKeyPBUKACIFGOJFNW-AWEZNQCLSA-N
MW489.58 g/mol
LogP4.85
Rot. Bonds6

About 7-fluoro-N-[5-[(1S)-1-(1-methylazetidin-3-yl)ethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine

7-fluoro-N-[5-[(1S)-1-(1-methylazetidin-3-yl)ethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine (PubChem CID 171089435) has the molecular formula C25H24FN7OS and a molecular weight of 489.58 g/mol. Its IUPAC name is 7-fluoro-N-[5-[(1S)-1-(1-methylazetidin-3-yl)ethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name7-fluoro-N-[5-[(1S)-1-(1-methylazetidin-3-yl)ethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
PubChem CID171089435
Molecular FormulaC25H24FN7OS
Molecular Weight489.58 g/mol
Exact Mass489.17
IUPAC Name7-fluoro-N-[5-[(1S)-1-(1-methylazetidin-3-yl)ethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
SMILESC[C@H](Oc1cc(-c2cnn(C)c2)cc2ncnc(Nc3ccc4ncsc4c3F)c12)C1CN(C)C1
InChIInChI=1S/C25H24FN7OS/c1-14(17-9-32(2)10-17)34-21-7-15(16-8-30-33(3)11-16)6-20-22(21)25(28-12-27-20)31-18-4-5-19-24(23(18)26)35-13-29-19/h4-8,11-14,17H,9-10H2,1-3H3,(H,27,28,31)/t14-/m0/s1
InChIKeyPBUKACIFGOJFNW-AWEZNQCLSA-N
XLogP4.85
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-[5-[(2R)-1-methoxypropan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088977
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
N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088976
N-(2,4-difluoro-3-methylphenyl)-7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-4-amine
CID 172621960
5-[(2R,3R)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 165120699
N-(4-fluoropyrazolo[1,5-a]pyridin-5-yl)-7-(1-methylpyrazol-4-yl)-5-[(1R)-1-pyrimidin-2-ylethoxy]quinazolin-4-amine
CID 172621900
(2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol
CID 171089461
ethane;2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropanamide
CID 165120415
6-[[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]-5-fluoro-1H-quinolin-2-one
CID 165120383
(2S)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one
CID 165120670
N-(5-fluoroquinolin-6-yl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine
CID 165120613

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[5-[(1S)-1-(1-methylazetidin-3-yl)ethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine?
The IUPAC name of 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) is 7-fluoro-N-[5-[(1S)-1-(1-methylazetidin-3-yl)ethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 7-fluoro-N-[5-[(1S)-1-(1-methylazetidin-3-yl)ethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 7-fluoro-N-[5-[(1S)-1-(1-methylazetidin-3-yl)ethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine is C[C@H](Oc1cc(-c2cnn(C)c2)cc2ncnc(Nc3ccc4ncsc4c3F)c12)C1CN(C)C1.
What is the InChIKey of 7-fluoro-N-[5-[(1S)-1-(1-methylazetidin-3-yl)ethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine?
The InChIKey is PBUKACIFGOJFNW-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H24FN7OS/c1-14(17-9-32(2)10-17)34-21-7-15(16-8-30-33(3)11-16)6-20-22(21)25(28-12-27-20)31-18-4-5-19-24(23(18)26)35-13-29-19/h4-8,11-14,17H,9-10H2,1-3H3,(H,27,28,31)/t14-/m0/s1.
What are the key properties of 7-fluoro-N-[5-[(1S)-1-(1-methylazetidin-3-yl)ethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine?
7-fluoro-N-[5-[(1S)-1-(1-methylazetidin-3-yl)ethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine has a molecular weight of 489.58 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[5-[(1S)-1-(1-methylazetidin-3-yl)ethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 171089435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).