7-fluoro-N-[5-[(2R)-1-methoxypropan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine

C23H21FN6O2S — CID 171088977

IUPAC7-fluoro-N-[5-[(2R)-1-methoxypropan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
SMILESCOC[C@@H](C)Oc1cc(-c2cnn(C)c2)cc2ncnc(Nc3ccc4ncsc4c3F)c12
InChIInChI=1S/C23H21FN6O2S/c1-13(10-31-3)32-19-7-14(15-8-28-30(2)9-15)6-18-20(19)23(26-11-25-18)29-16-4-5-17-22(21(16)24)33-12-27-17/h4-9,11-13H,10H2,1-3H3,(H,25,26,29)/t13-/m1/s1
InChIKeyRUCKEMMFKZMJJH-CYBMUJFWSA-N
MW464.53 g/mol
LogP4.94
Rot. Bonds7

About 7-fluoro-N-[5-[(2R)-1-methoxypropan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine

7-fluoro-N-[5-[(2R)-1-methoxypropan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine (PubChem CID 171088977) has the molecular formula C23H21FN6O2S and a molecular weight of 464.53 g/mol. Its IUPAC name is 7-fluoro-N-[5-[(2R)-1-methoxypropan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name7-fluoro-N-[5-[(2R)-1-methoxypropan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
PubChem CID171088977
Molecular FormulaC23H21FN6O2S
Molecular Weight464.53 g/mol
Exact Mass464.14
IUPAC Name7-fluoro-N-[5-[(2R)-1-methoxypropan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
SMILESCOC[C@@H](C)Oc1cc(-c2cnn(C)c2)cc2ncnc(Nc3ccc4ncsc4c3F)c12
InChIInChI=1S/C23H21FN6O2S/c1-13(10-31-3)32-19-7-14(15-8-28-30(2)9-15)6-18-20(19)23(26-11-25-18)29-16-4-5-17-22(21(16)24)33-12-27-17/h4-9,11-13H,10H2,1-3H3,(H,25,26,29)/t13-/m1/s1
InChIKeyRUCKEMMFKZMJJH-CYBMUJFWSA-N
XLogP4.94
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-[(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-[(3S)-1-methylpiperidin-3-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089139
(2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol
CID 171089461
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
N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[1-(methylamino)propan-2-yloxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 165120220
5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)-N-quinoxalin-6-ylquinazolin-4-amine
CID 165120558
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-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088976
N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 165120422
ethane;2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropanamide
CID 165120415

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[5-[(2R)-1-methoxypropan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine?
The IUPAC name of 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) is 7-fluoro-N-[5-[(2R)-1-methoxypropan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 7-fluoro-N-[5-[(2R)-1-methoxypropan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 7-fluoro-N-[5-[(2R)-1-methoxypropan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine is COC[C@@H](C)Oc1cc(-c2cnn(C)c2)cc2ncnc(Nc3ccc4ncsc4c3F)c12.
What is the InChIKey of 7-fluoro-N-[5-[(2R)-1-methoxypropan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine?
The InChIKey is RUCKEMMFKZMJJH-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H21FN6O2S/c1-13(10-31-3)32-19-7-14(15-8-28-30(2)9-15)6-18-20(19)23(26-11-25-18)29-16-4-5-17-22(21(16)24)33-12-27-17/h4-9,11-13H,10H2,1-3H3,(H,25,26,29)/t13-/m1/s1.
What are the key properties of 7-fluoro-N-[5-[(2R)-1-methoxypropan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine?
7-fluoro-N-[5-[(2R)-1-methoxypropan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine has a molecular weight of 464.53 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[5-[(2R)-1-methoxypropan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 171088977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).