N-[7-(1-methylpyrazol-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine

C27H27N7O2S — CID 171089368

About N-[7-(1-methylpyrazol-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine

N-[7-(1-methylpyrazol-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine (PubChem CID 171089368) has the molecular formula C27H27N7O2S and a molecular weight of 513.63 g/mol. Its IUPAC name is N-[7-(1-methylpyrazol-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine.

Molecular Properties

• Compound Name: N-[7-(1-methylpyrazol-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
• PubChem CID: 171089368
• Molecular Formula: C27H27N7O2S
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.19
• IUPAC Name: N-[7-(1-methylpyrazol-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
• SMILES: Cn1cc(-c2cc(OC3CCN(C4COC4)CC3)c3c(Nc4ccc5ncsc5c4)ncnc3c2)cn1
• InChI: InChI=1S/C27H27N7O2S/c1-33-12-18(11-31-33)17-8-23-26(24(9-17)36-21-4-6-34(7-5-21)20-13-35-14-20)27(29-15-28-23)32-19-2-3-22-25(10-19)37-16-30-22/h2-3,8-12,15-16,20-21H,4-7,13-14H2,1H3,(H,28,29,32)
• InChIKey: AHPYSEFKWDTNLT-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 90.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[7-(1-methylpyrazol-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine?

The IUPAC name of N-[7-(1-methylpyrazol-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine (CID 171089368) is N-[7-(1-methylpyrazol-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine.

What is the SMILES notation for N-[7-(1-methylpyrazol-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine?

The canonical SMILES for N-[7-(1-methylpyrazol-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine is Cn1cc(-c2cc(OC3CCN(C4COC4)CC3)c3c(Nc4ccc5ncsc5c4)ncnc3c2)cn1.

What is the InChIKey of N-[7-(1-methylpyrazol-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine?

The InChIKey is AHPYSEFKWDTNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2S/c1-33-12-18(11-31-33)17-8-23-26(24(9-17)36-21-4-6-34(7-5-21)20-13-35-14-20)27(29-15-28-23)32-19-2-3-22-25(10-19)37-16-30-22/h2-3,8-12,15-16,20-21H,4-7,13-14H2,1H3,(H,28,29,32).

What are the key properties of N-[7-(1-methylpyrazol-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine?

N-[7-(1-methylpyrazol-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine has a molecular weight of 513.63 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(1-methylpyrazol-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 171089368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).