2-amino-4-[4-[(2-amino-6-methyl-3-pyridinyl)methyl-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C34H30F6N8OS — CID 170767961

About 2-amino-4-[4-[(2-amino-6-methyl-3-pyridinyl)methyl-methylamino]-8-fluoro-2-[[(2R,8S)-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-[(2-amino-6-methyl-3-pyridinyl)methyl-methylamino]-8-fluoro-2-[[(2R,8S)-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 170767961) has the molecular formula C34H30F6N8OS and a molecular weight of 712.72 g/mol. Its IUPAC name is 2-amino-4-[4-[(2-amino-6-methyl-3-pyridinyl)methyl-methylamino]-8-fluoro-2-[[(2R,8S)-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-[(2-amino-6-methyl-3-pyridinyl)methyl-methylamino]-8-fluoro-2-[[(2R,8S)-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: 170767961
• Molecular Formula: C34H30F6N8OS
• Molecular Weight: 712.72 g/mol
• Exact Mass: 712.22
• IUPAC Name: 2-amino-4-[4-[(2-amino-6-methyl-3-pyridinyl)methyl-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: Cc1ccc(CN(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)c(N)n1
• InChI: InChI=1S/C34H30F6N8OS/c1-16-4-5-17(29(42)44-16)13-47(2)31-20-10-22(34(38,39)40)25(19-6-7-23(36)28-24(19)21(12-41)30(43)50-28)26(37)27(20)45-32(46-31)49-15-33-8-3-9-48(33)14-18(35)11-33/h4-7,10,18H,3,8-9,11,13-15,43H2,1-2H3,(H2,42,44)/t18-,33+/m1/s1
• InChIKey: ZEMVGQHIJCDQEZ-GDTDKIKOSA-N
• XLogP: 7.14
• TPSA: 130.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.72
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(2-amino-6-methyl-3-pyridinyl)methyl-methylamino]-8-fluoro-2-[[(2R,8S)-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-[(2-amino-6-methyl-3-pyridinyl)methyl-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170767961) is 2-amino-4-[4-[(2-amino-6-methyl-3-pyridinyl)methyl-methylamino]-8-fluoro-2-[[(2R,8S)-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-[(2-amino-6-methyl-3-pyridinyl)methyl-methylamino]-8-fluoro-2-[[(2R,8S)-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-[(2-amino-6-methyl-3-pyridinyl)methyl-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is Cc1ccc(CN(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)c(N)n1.

What is the InChIKey of 2-amino-4-[4-[(2-amino-6-methyl-3-pyridinyl)methyl-methylamino]-8-fluoro-2-[[(2R,8S)-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 ZEMVGQHIJCDQEZ-GDTDKIKOSA-N. The full InChI is InChI=1S/C34H30F6N8OS/c1-16-4-5-17(29(42)44-16)13-47(2)31-20-10-22(34(38,39)40)25(19-6-7-23(36)28-24(19)21(12-41)30(43)50-28)26(37)27(20)45-32(46-31)49-15-33-8-3-9-48(33)14-18(35)11-33/h4-7,10,18H,3,8-9,11,13-15,43H2,1-2H3,(H2,42,44)/t18-,33+/m1/s1.

What are the key properties of 2-amino-4-[4-[(2-amino-6-methyl-3-pyridinyl)methyl-methylamino]-8-fluoro-2-[[(2R,8S)-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-[(2-amino-6-methyl-3-pyridinyl)methyl-methylamino]-8-fluoro-2-[[(2R,8S)-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 712.72 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[(2-amino-6-methyl-3-pyridinyl)methyl-methylamino]-8-fluoro-2-[[(2R,8S)-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 170767961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).