1-acetylazetidine-3-carbonitrile;2-amino-4-[4-[[(Z)-but-2-enyl]-prop-2-enylamino]-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C38H39ClF2N8O2S — CID 168995362

About 1-acetylazetidine-3-carbonitrile;2-amino-4-[4-[[(Z)-but-2-enyl]-prop-2-enylamino]-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

1-acetylazetidine-3-carbonitrile;2-amino-4-[4-[[(Z)-but-2-enyl]-prop-2-enylamino]-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 168995362) has the molecular formula C38H39ClF2N8O2S and a molecular weight of 745.30 g/mol. Its IUPAC name is 1-acetylazetidine-3-carbonitrile;2-amino-4-[4-[[(Z)-but-2-enyl]-prop-2-enylamino]-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 1-acetylazetidine-3-carbonitrile;2-amino-4-[4-[[(Z)-but-2-enyl]-prop-2-enylamino]-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 168995362
• Molecular Formula: C38H39ClF2N8O2S
• Molecular Weight: 745.30 g/mol
• Exact Mass: 744.26
• IUPAC Name: 1-acetylazetidine-3-carbonitrile;2-amino-4-[4-[[(Z)-but-2-enyl]-prop-2-enylamino]-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C=CCN(C/C=C\C)c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc12.CC(=O)N1CC(C#N)C1
• InChI: InChI=1S/C32H31ClF2N6OS.C6H8N2O/c1-3-5-13-40(12-4-2)30-20-16-22(33)25(19-8-9-23(34)28-24(19)21(17-36)29(37)43-28)26(35)27(20)38-31(39-30)42-18-32-10-6-14-41(32)15-7-11-32;1-5(9)8-3-6(2-7)4-8/h3-5,8-9,16H,2,6-7,10-15,18,37H2,1H3;6H,3-4H2,1H3/b5-3-
• InChIKey: SYOHIHDZJGWRIU-FBZPGIPVSA-N
• XLogP: 7.46
• TPSA: 135.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.30
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-acetylazetidine-3-carbonitrile;2-amino-4-[4-[[(Z)-but-2-enyl]-prop-2-enylamino]-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 1-acetylazetidine-3-carbonitrile;2-amino-4-[4-[[(Z)-but-2-enyl]-prop-2-enylamino]-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 168995362) is 1-acetylazetidine-3-carbonitrile;2-amino-4-[4-[[(Z)-but-2-enyl]-prop-2-enylamino]-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 1-acetylazetidine-3-carbonitrile;2-amino-4-[4-[[(Z)-but-2-enyl]-prop-2-enylamino]-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 1-acetylazetidine-3-carbonitrile;2-amino-4-[4-[[(Z)-but-2-enyl]-prop-2-enylamino]-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C=CCN(C/C=C\C)c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc12.CC(=O)N1CC(C#N)C1.

What is the InChIKey of 1-acetylazetidine-3-carbonitrile;2-amino-4-[4-[[(Z)-but-2-enyl]-prop-2-enylamino]-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is SYOHIHDZJGWRIU-FBZPGIPVSA-N. The full InChI is InChI=1S/C32H31ClF2N6OS.C6H8N2O/c1-3-5-13-40(12-4-2)30-20-16-22(33)25(19-8-9-23(34)28-24(19)21(17-36)29(37)43-28)26(35)27(20)38-31(39-30)42-18-32-10-6-14-41(32)15-7-11-32;1-5(9)8-3-6(2-7)4-8/h3-5,8-9,16H,2,6-7,10-15,18,37H2,1H3;6H,3-4H2,1H3/b5-3-;.

What are the key properties of 1-acetylazetidine-3-carbonitrile;2-amino-4-[4-[[(Z)-but-2-enyl]-prop-2-enylamino]-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

1-acetylazetidine-3-carbonitrile;2-amino-4-[4-[[(Z)-but-2-enyl]-prop-2-enylamino]-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 745.30 g/mol, XLogP of 7.46, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetylazetidine-3-carbonitrile;2-amino-4-[4-[[(Z)-but-2-enyl]-prop-2-enylamino]-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168995362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).