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

C25H24FN7OS — CID 171089139

IUPAC7-fluoro-N-[5-[(3S)-1-methylpiperidin-3-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
SMILESCN1CCC[C@H](Oc2cc(-c3cnn(C)c3)cc3ncnc(Nc4ccc5ncsc5c4F)c23)C1
InChIInChI=1S/C25H24FN7OS/c1-32-7-3-4-17(12-32)34-21-9-15(16-10-30-33(2)11-16)8-20-22(21)25(28-13-27-20)31-18-5-6-19-24(23(18)26)35-14-29-19/h5-6,8-11,13-14,17H,3-4,7,12H2,1-2H3,(H,27,28,31)/t17-/m0/s1
InChIKeySCTUTADORYKRIH-KRWDZBQOSA-N
MW489.58 g/mol
LogP5.00
Rot. Bonds5

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

7-fluoro-N-[5-[(3S)-1-methylpiperidin-3-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine (PubChem CID 171089139) has the molecular formula C25H24FN7OS and a molecular weight of 489.58 g/mol. Its IUPAC name is 7-fluoro-N-[5-[(3S)-1-methylpiperidin-3-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name7-fluoro-N-[5-[(3S)-1-methylpiperidin-3-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
PubChem CID171089139
Molecular FormulaC25H24FN7OS
Molecular Weight489.58 g/mol
Exact Mass489.17
IUPAC Name7-fluoro-N-[5-[(3S)-1-methylpiperidin-3-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
SMILESCN1CCC[C@H](Oc2cc(-c3cnn(C)c3)cc3ncnc(Nc4ccc5ncsc5c4F)c23)C1
InChIInChI=1S/C25H24FN7OS/c1-32-7-3-4-17(12-32)34-21-9-15(16-10-30-33(2)11-16)8-20-22(21)25(28-13-27-20)31-18-5-6-19-24(23(18)26)35-14-29-19/h5-6,8-11,13-14,17H,3-4,7,12H2,1-2H3,(H,27,28,31)/t17-/m0/s1
InChIKeySCTUTADORYKRIH-KRWDZBQOSA-N
XLogP5.00
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 55.00
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-[(2R)-1-methoxypropan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088977
5-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 165120402
5-(3-fluoro-1-methylpiperidin-4-yl)oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 166592246
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
N-[7-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089328
7-bromo-N-(5-fluoroquinolin-6-yl)-5-[(3R)-1-methylpiperidin-3-yl]oxyquinazolin-4-amine
CID 165120430
2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxycyclobutan-1-ol
CID 165120340
N-[7-(1-methylpyrazol-4-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088990
N-[7-(1-methylpyrazol-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089368
[(2S,4S)-4-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpiperidin-2-yl]methanol
CID 171089380
(3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one
CID 171088846

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[5-[(3S)-1-methylpiperidin-3-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine?
The IUPAC name of 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) is 7-fluoro-N-[5-[(3S)-1-methylpiperidin-3-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-[(3S)-1-methylpiperidin-3-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 7-fluoro-N-[5-[(3S)-1-methylpiperidin-3-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine is CN1CCC[C@H](Oc2cc(-c3cnn(C)c3)cc3ncnc(Nc4ccc5ncsc5c4F)c23)C1.
What is the InChIKey of 7-fluoro-N-[5-[(3S)-1-methylpiperidin-3-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine?
The InChIKey is SCTUTADORYKRIH-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24FN7OS/c1-32-7-3-4-17(12-32)34-21-9-15(16-10-30-33(2)11-16)8-20-22(21)25(28-13-27-20)31-18-5-6-19-24(23(18)26)35-14-29-19/h5-6,8-11,13-14,17H,3-4,7,12H2,1-2H3,(H,27,28,31)/t17-/m0/s1.
What are the key properties of 7-fluoro-N-[5-[(3S)-1-methylpiperidin-3-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine?
7-fluoro-N-[5-[(3S)-1-methylpiperidin-3-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine has a molecular weight of 489.58 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[5-[(3S)-1-methylpiperidin-3-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 171089139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).