acetaldehyde;acetylene;2-amino-4-[4-[3-(aziridin-2-yl)prop-2-enyl-prop-2-enylamino]-5,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;cyclopropane

C42H46F3N7O2S — CID 168995430

About acetaldehyde;acetylene;2-amino-4-[4-[3-(aziridin-2-yl)prop-2-enyl-prop-2-enylamino]-5,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;cyclopropane

acetaldehyde;acetylene;2-amino-4-[4-[3-(aziridin-2-yl)prop-2-enyl-prop-2-enylamino]-5,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;cyclopropane (PubChem CID 168995430) has the molecular formula C42H46F3N7O2S and a molecular weight of 769.94 g/mol. Its IUPAC name is acetaldehyde;acetylene;2-amino-4-[4-[3-(aziridin-2-yl)prop-2-enyl-prop-2-enylamino]-5,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;cyclopropane.

Molecular Properties

• Compound Name: acetaldehyde;acetylene;2-amino-4-[4-[3-(aziridin-2-yl)prop-2-enyl-prop-2-enylamino]-5,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;cyclopropane
• PubChem CID: 168995430
• Molecular Formula: C42H46F3N7O2S
• Molecular Weight: 769.94 g/mol
• Exact Mass: 769.34
• IUPAC Name: acetaldehyde;acetylene;2-amino-4-[4-[3-(aziridin-2-yl)prop-2-enyl-prop-2-enylamino]-5,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;cyclopropane
• SMILES: C#C.C#C.C1CC1.C=CCN(CC=CC1CN1)c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)cc(F)c12.CC=O
• InChI: InChI=1S/C33H32F3N7OS.C3H6.C2H4O.2C2H2/c1-2-11-42(12-3-6-19-17-39-19)31-26-24(35)15-21(20-7-8-23(34)29-25(20)22(16-37)30(38)45-29)27(36)28(26)40-32(41-31)44-18-33-9-4-13-43(33)14-5-10-33;1-2-3-1;1-2-3;2*1-2/h2-3,6-8,15,19,39H,1,4-5,9-14,17-18,38H2;1-3H2;2H,1H3;2*1-2H
• InChIKey: BAKXTMOHLDGVGS-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 130.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.94
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;acetylene;2-amino-4-[4-[3-(aziridin-2-yl)prop-2-enyl-prop-2-enylamino]-5,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;cyclopropane?

The IUPAC name of acetaldehyde;acetylene;2-amino-4-[4-[3-(aziridin-2-yl)prop-2-enyl-prop-2-enylamino]-5,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;cyclopropane (CID 168995430) is acetaldehyde;acetylene;2-amino-4-[4-[3-(aziridin-2-yl)prop-2-enyl-prop-2-enylamino]-5,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;cyclopropane.

What is the SMILES notation for acetaldehyde;acetylene;2-amino-4-[4-[3-(aziridin-2-yl)prop-2-enyl-prop-2-enylamino]-5,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;cyclopropane?

The canonical SMILES for acetaldehyde;acetylene;2-amino-4-[4-[3-(aziridin-2-yl)prop-2-enyl-prop-2-enylamino]-5,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;cyclopropane is C#C.C#C.C1CC1.C=CCN(CC=CC1CN1)c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)cc(F)c12.CC=O.

What is the InChIKey of acetaldehyde;acetylene;2-amino-4-[4-[3-(aziridin-2-yl)prop-2-enyl-prop-2-enylamino]-5,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;cyclopropane?

The InChIKey is BAKXTMOHLDGVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7OS.C3H6.C2H4O.2C2H2/c1-2-11-42(12-3-6-19-17-39-19)31-26-24(35)15-21(20-7-8-23(34)29-25(20)22(16-37)30(38)45-29)27(36)28(26)40-32(41-31)44-18-33-9-4-13-43(33)14-5-10-33;1-2-3-1;1-2-3;2*1-2/h2-3,6-8,15,19,39H,1,4-5,9-14,17-18,38H2;1-3H2;2H,1H3;2*1-2H.

What are the key properties of acetaldehyde;acetylene;2-amino-4-[4-[3-(aziridin-2-yl)prop-2-enyl-prop-2-enylamino]-5,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;cyclopropane?

acetaldehyde;acetylene;2-amino-4-[4-[3-(aziridin-2-yl)prop-2-enyl-prop-2-enylamino]-5,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;cyclopropane has a molecular weight of 769.94 g/mol, XLogP of 7.78, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;acetylene;2-amino-4-[4-[3-(aziridin-2-yl)prop-2-enyl-prop-2-enylamino]-5,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;cyclopropane is sourced from PubChem (CID 168995430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).