2-amino-4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane

C35H41F2N7O2S — CID 169183985

About 2-amino-4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane

2-amino-4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane (PubChem CID 169183985) has the molecular formula C35H41F2N7O2S and a molecular weight of 661.82 g/mol. Its IUPAC name is 2-amino-4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane.

Molecular Properties

• Compound Name: 2-amino-4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane
• PubChem CID: 169183985
• Molecular Formula: C35H41F2N7O2S
• Molecular Weight: 661.82 g/mol
• Exact Mass: 661.30
• IUPAC Name: 2-amino-4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane
• SMILES: CC.N#Cc1c(N)sc2c(F)ccc(-c3ccc4c(N5CCNC(COC6CC6)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C33H35F2N7O2S.C2H6/c34-25-8-7-21(26-24(15-36)30(37)45-29(25)26)22-5-6-23-28(27(22)35)39-32(44-18-33-9-1-12-42(33)13-2-10-33)40-31(23)41-14-11-38-19(16-41)17-43-20-3-4-20;1-2/h5-8,19-20,38H,1-4,9-14,16-18,37H2;1-2H3
• InChIKey: ASUIQHJIGOZRDH-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 112.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.82
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane?

The IUPAC name of 2-amino-4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane (CID 169183985) is 2-amino-4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane.

What is the SMILES notation for 2-amino-4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane?

The canonical SMILES for 2-amino-4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane is CC.N#Cc1c(N)sc2c(F)ccc(-c3ccc4c(N5CCNC(COC6CC6)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane?

The InChIKey is ASUIQHJIGOZRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N7O2S.C2H6/c34-25-8-7-21(26-24(15-36)30(37)45-29(25)26)22-5-6-23-28(27(22)35)39-32(44-18-33-9-1-12-42(33)13-2-10-33)40-31(23)41-14-11-38-19(16-41)17-43-20-3-4-20;1-2/h5-8,19-20,38H,1-4,9-14,16-18,37H2;1-2H3.

What are the key properties of 2-amino-4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane?

2-amino-4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane has a molecular weight of 661.82 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane is sourced from PubChem (CID 169183985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).