2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-4,4,4-trifluorobutyl]amino]-2-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C37H30F10N8O2S — CID 177217378

About 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-4,4,4-trifluorobutyl]amino]-2-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-4,4,4-trifluorobutyl]amino]-2-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 177217378) has the molecular formula C37H30F10N8O2S and a molecular weight of 840.75 g/mol. Its IUPAC name is 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-4,4,4-trifluorobutyl]amino]-2-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-4,4,4-trifluorobutyl]amino]-2-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 177217378
• Molecular Formula: C37H30F10N8O2S
• Molecular Weight: 840.75 g/mol
• Exact Mass: 840.21
• IUPAC Name: 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-4,4,4-trifluorobutyl]amino]-2-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)c(O)c4c(N[C@H](CCC(F)(F)F)c5cccnc5N)nc(OC[C@@]56CCCN5C[C@@]5(CC5(F)F)C6)nc4c3F)c12
• InChI: InChI=1S/C37H30F10N8O2S/c38-19-5-4-17(21-18(11-48)30(50)58-28(19)21)22-24(37(45,46)47)27(56)23-26(25(22)39)53-32(57-15-34-7-2-10-55(34)14-33(12-34)13-35(33,40)41)54-31(23)52-20(6-8-36(42,43)44)16-3-1-9-51-29(16)49/h1,3-5,9,20,56H,2,6-8,10,12-15,50H2,(H2,49,51)(H,52,53,54)/t20-,33+,34+/m1/s1
• InChIKey: ITBYNNFMIGYEMZ-GHJGTAQZSA-N
• XLogP: 9.08
• TPSA: 159.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.75
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-4,4,4-trifluorobutyl]amino]-2-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-4,4,4-trifluorobutyl]amino]-2-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 177217378) is 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-4,4,4-trifluorobutyl]amino]-2-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-4,4,4-trifluorobutyl]amino]-2-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-4,4,4-trifluorobutyl]amino]-2-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)c(O)c4c(N[C@H](CCC(F)(F)F)c5cccnc5N)nc(OC[C@@]56CCCN5C[C@@]5(CC5(F)F)C6)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-4,4,4-trifluorobutyl]amino]-2-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is ITBYNNFMIGYEMZ-GHJGTAQZSA-N. The full InChI is InChI=1S/C37H30F10N8O2S/c38-19-5-4-17(21-18(11-48)30(50)58-28(19)21)22-24(37(45,46)47)27(56)23-26(25(22)39)53-32(57-15-34-7-2-10-55(34)14-33(12-34)13-35(33,40)41)54-31(23)52-20(6-8-36(42,43)44)16-3-1-9-51-29(16)49/h1,3-5,9,20,56H,2,6-8,10,12-15,50H2,(H2,49,51)(H,52,53,54)/t20-,33+,34+/m1/s1.

What are the key properties of 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-4,4,4-trifluorobutyl]amino]-2-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-4,4,4-trifluorobutyl]amino]-2-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 840.75 g/mol, XLogP of 9.08, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-4,4,4-trifluorobutyl]amino]-2-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 177217378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).