4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C29H32ClF2N7OS — CID 167161851

About 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 167161851) has the molecular formula C29H32ClF2N7OS and a molecular weight of 600.14 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 167161851
• Molecular Formula: C29H32ClF2N7OS
• Molecular Weight: 600.14 g/mol
• Exact Mass: 599.20
• IUPAC Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: CN(C)CC1(COc2nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4ccc(F)c5sc(N)nc45)c(F)c3n2)CCC1
• InChI: InChI=1S/C29H32ClF2N7OS/c1-38(2)13-29(8-3-9-29)14-40-28-36-23-18(26(37-28)39-11-15-4-5-16(12-39)34-15)10-19(30)21(22(23)32)17-6-7-20(31)25-24(17)35-27(33)41-25/h6-7,10,15-16,34H,3-5,8-9,11-14H2,1-2H3,(H2,33,35)
• InChIKey: OCZPPRKQAFVHIU-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.14
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 167161851) is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is CN(C)CC1(COc2nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4ccc(F)c5sc(N)nc45)c(F)c3n2)CCC1.

What is the InChIKey of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The InChIKey is OCZPPRKQAFVHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2N7OS/c1-38(2)13-29(8-3-9-29)14-40-28-36-23-18(26(37-28)39-11-15-4-5-16(12-39)34-15)10-19(30)21(22(23)32)17-6-7-20(31)25-24(17)35-27(33)41-25/h6-7,10,15-16,34H,3-5,8-9,11-14H2,1-2H3,(H2,33,35).

What are the key properties of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 600.14 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 167161851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).