1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-cyclopropyloxy-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one

C31H33ClFN7O3S — CID 166489900

About 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-cyclopropyloxy-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one

1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-cyclopropyloxy-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one (PubChem CID 166489900) has the molecular formula C31H33ClFN7O3S and a molecular weight of 638.17 g/mol. Its IUPAC name is 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-cyclopropyloxy-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-cyclopropyloxy-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 166489900
• Molecular Formula: C31H33ClFN7O3S
• Molecular Weight: 638.17 g/mol
• Exact Mass: 637.20
• IUPAC Name: 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-cyclopropyloxy-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(N(C)c2nc(OCC3CCCN3C)nc3c(OC4CC4)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)C1
• InChI: InChI=1S/C31H33ClFN7O3S/c1-4-23(41)40-13-17(14-40)39(3)29-20-12-21(32)24(19-9-10-22(33)28-26(19)35-30(34)44-28)27(43-18-7-8-18)25(20)36-31(37-29)42-15-16-6-5-11-38(16)2/h4,9-10,12,16-18H,1,5-8,11,13-15H2,2-3H3,(H2,34,35)
• InChIKey: OARHUKADQOACPD-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.17
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-cyclopropyloxy-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-cyclopropyloxy-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one (CID 166489900) is 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-cyclopropyloxy-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-cyclopropyloxy-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-cyclopropyloxy-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N(C)c2nc(OCC3CCCN3C)nc3c(OC4CC4)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)C1.

What is the InChIKey of 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-cyclopropyloxy-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is OARHUKADQOACPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN7O3S/c1-4-23(41)40-13-17(14-40)39(3)29-20-12-21(32)24(19-9-10-22(33)28-26(19)35-30(34)44-28)27(43-18-7-8-18)25(20)36-31(37-29)42-15-16-6-5-11-38(16)2/h4,9-10,12,16-18H,1,5-8,11,13-15H2,2-3H3,(H2,34,35).

What are the key properties of 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-cyclopropyloxy-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one?

1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-cyclopropyloxy-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 638.17 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-cyclopropyloxy-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166489900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).