4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-6-chloro-8-fluoro-2-(1-piperidin-1-ylpropan-2-yloxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C30H33ClF2N6OS — CID 167161908

About 4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-6-chloro-8-fluoro-2-(1-piperidin-1-ylpropan-2-yloxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-6-chloro-8-fluoro-2-(1-piperidin-1-ylpropan-2-yloxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 167161908) has the molecular formula C30H33ClF2N6OS and a molecular weight of 599.15 g/mol. Its IUPAC name is 4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-6-chloro-8-fluoro-2-(1-piperidin-1-ylpropan-2-yloxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-6-chloro-8-fluoro-2-(1-piperidin-1-ylpropan-2-yloxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 167161908
• Molecular Formula: C30H33ClF2N6OS
• Molecular Weight: 599.15 g/mol
• Exact Mass: 598.21
• IUPAC Name: 4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-6-chloro-8-fluoro-2-(1-piperidin-1-ylpropan-2-yloxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: CC(CN1CCCCC1)Oc1nc(C2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
• InChI: InChI=1S/C30H33ClF2N6OS/c1-15(14-39-9-3-2-4-10-39)40-30-37-25(16-11-17-5-6-18(12-16)35-17)20-13-21(31)23(24(33)26(20)38-30)19-7-8-22(32)28-27(19)36-29(34)41-28/h7-8,13,15-18,35H,2-6,9-12,14H2,1H3,(H2,34,36)
• InChIKey: BLWVQDMOHHLLHU-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 89.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.15
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-6-chloro-8-fluoro-2-(1-piperidin-1-ylpropan-2-yloxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The IUPAC name of 4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-6-chloro-8-fluoro-2-(1-piperidin-1-ylpropan-2-yloxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 167161908) is 4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-6-chloro-8-fluoro-2-(1-piperidin-1-ylpropan-2-yloxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-6-chloro-8-fluoro-2-(1-piperidin-1-ylpropan-2-yloxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-6-chloro-8-fluoro-2-(1-piperidin-1-ylpropan-2-yloxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is CC(CN1CCCCC1)Oc1nc(C2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.

What is the InChIKey of 4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-6-chloro-8-fluoro-2-(1-piperidin-1-ylpropan-2-yloxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The InChIKey is BLWVQDMOHHLLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N6OS/c1-15(14-39-9-3-2-4-10-39)40-30-37-25(16-11-17-5-6-18(12-16)35-17)20-13-21(31)23(24(33)26(20)38-30)19-7-8-22(32)28-27(19)36-29(34)41-28/h7-8,13,15-18,35H,2-6,9-12,14H2,1H3,(H2,34,36).

What are the key properties of 4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-6-chloro-8-fluoro-2-(1-piperidin-1-ylpropan-2-yloxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-6-chloro-8-fluoro-2-(1-piperidin-1-ylpropan-2-yloxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 599.15 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-6-chloro-8-fluoro-2-(1-piperidin-1-ylpropan-2-yloxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 167161908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).