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

C49H44F2N14O2S2 — CID 171089440

About 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

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 (PubChem CID 171089440) has the molecular formula C49H44F2N14O2S2 and a molecular weight of 963.12 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171089440
• Molecular Formula: C49H44F2N14O2S2
• Molecular Weight: 963.12 g/mol
• Exact Mass: 962.32
• IUPAC Name: 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
• SMILES: C[C@H](Oc1cc(-c2cn[nH]c2CN2CC([C@@H](C)Oc3cc(-c4cnn(C)c4)cc4ncnc(Nc5ccc6ncsc6c5F)c34)C2)cc2ncnc(Nc3ccc4ncsc4c3F)c12)C1CN(C)C1
• InChI: InChI=1S/C49H44F2N14O2S2/c1-25(30-15-63(3)16-30)66-41-12-28(10-38-43(41)49(55-22-53-38)61-34-6-8-36-47(45(34)51)69-24-57-36)32-14-58-62-39(32)20-65-18-31(19-65)26(2)67-40-11-27(29-13-59-64(4)17-29)9-37-42(40)48(54-21-52-37)60-33-5-7-35-46(44(33)50)68-23-56-35/h5-14,17,21-26,30-31H,15-16,18-20H2,1-4H3,(H,58,62)(H,52,54,60)(H,53,55,61)/t25-,26+/m0/s1
• InChIKey: URGIPBHRAHHFBE-IZZNHLLZSA-N
• XLogP: 9.58
• TPSA: 172.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.12
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@H](Oc1cc(-c2cn[nH]c2CN2CC([C@@H](C)Oc3cc(-c4cnn(C)c4)cc4ncnc(Nc5ccc6ncsc6c5F)c34)C2)cc2ncnc(Nc3ccc4ncsc4c3F)c12)C1CN(C)C1.

What is the InChIKey of 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?

The InChIKey is URGIPBHRAHHFBE-IZZNHLLZSA-N. The full InChI is InChI=1S/C49H44F2N14O2S2/c1-25(30-15-63(3)16-30)66-41-12-28(10-38-43(41)49(55-22-53-38)61-34-6-8-36-47(45(34)51)69-24-57-36)32-14-58-62-39(32)20-65-18-31(19-65)26(2)67-40-11-27(29-13-59-64(4)17-29)9-37-42(40)48(54-21-52-37)60-33-5-7-35-46(44(33)50)68-23-56-35/h5-14,17,21-26,30-31H,15-16,18-20H2,1-4H3,(H,58,62)(H,52,54,60)(H,53,55,61)/t25-,26+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 963.12 g/mol, XLogP of 9.58, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 171089440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).