2-amino-4-[4-[cyclopropyl(2-hydroxyethyl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C31H28F6N6O2S — CID 170767383

About 2-amino-4-[4-[cyclopropyl(2-hydroxyethyl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[cyclopropyl(2-hydroxyethyl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170767383) has the molecular formula C31H28F6N6O2S and a molecular weight of 662.66 g/mol. Its IUPAC name is 2-amino-4-[4-[cyclopropyl(2-hydroxyethyl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[cyclopropyl(2-hydroxyethyl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170767383
• Molecular Formula: C31H28F6N6O2S
• Molecular Weight: 662.66 g/mol
• Exact Mass: 662.19
• IUPAC Name: 2-amino-4-[4-[cyclopropyl(2-hydroxyethyl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N(CCO)C5CC5)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C31H28F6N6O2S/c32-15-11-30(6-1-7-42(30)13-15)14-45-29-40-25-18(28(41-29)43(8-9-44)16-2-3-16)10-20(31(35,36)37)23(24(25)34)17-4-5-21(33)26-22(17)19(12-38)27(39)46-26/h4-5,10,15-16,44H,1-3,6-9,11,13-14,39H2
• InChIKey: NQOWGBWLOYHRGP-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.66
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[cyclopropyl(2-hydroxyethyl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[cyclopropyl(2-hydroxyethyl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170767383) is 2-amino-4-[4-[cyclopropyl(2-hydroxyethyl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[cyclopropyl(2-hydroxyethyl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[cyclopropyl(2-hydroxyethyl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N(CCO)C5CC5)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[4-[cyclopropyl(2-hydroxyethyl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is NQOWGBWLOYHRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F6N6O2S/c32-15-11-30(6-1-7-42(30)13-15)14-45-29-40-25-18(28(41-29)43(8-9-44)16-2-3-16)10-20(31(35,36)37)23(24(25)34)17-4-5-21(33)26-22(17)19(12-38)27(39)46-26/h4-5,10,15-16,44H,1-3,6-9,11,13-14,39H2.

What are the key properties of 2-amino-4-[4-[cyclopropyl(2-hydroxyethyl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[cyclopropyl(2-hydroxyethyl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 662.66 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[cyclopropyl(2-hydroxyethyl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170767383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).