2-amino-4-[4-[[(1R)-1-(2-amino-5-fluoro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C34H29F7N8O2S — CID 177217288

About 2-amino-4-[4-[[(1R)-1-(2-amino-5-fluoro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[[(1R)-1-(2-amino-5-fluoro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 177217288) has the molecular formula C34H29F7N8O2S and a molecular weight of 746.71 g/mol. Its IUPAC name is 2-amino-4-[4-[[(1R)-1-(2-amino-5-fluoro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-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-5-fluoro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 177217288
• Molecular Formula: C34H29F7N8O2S
• Molecular Weight: 746.71 g/mol
• Exact Mass: 746.20
• IUPAC Name: 2-amino-4-[4-[[(1R)-1-(2-amino-5-fluoro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C[C@@H](Nc1nc(OC[C@]2(C)CN(C)CC/C2=C\F)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)c(O)c12)c1cc(F)cnc1N
• InChI: InChI=1S/C34H29F7N8O2S/c1-14(18-8-16(36)11-45-29(18)43)46-31-23-26(47-32(48-31)51-13-33(2)12-49(3)7-6-15(33)9-35)25(38)22(24(27(23)50)34(39,40)41)17-4-5-20(37)28-21(17)19(10-42)30(44)52-28/h4-5,8-9,11,14,50H,6-7,12-13,44H2,1-3H3,(H2,43,45)(H,46,47,48)/b15-9+/t14-,33+/m1/s1
• InChIKey: NYBDPARZSGHMRO-DMPHWTAJSA-N
• XLogP: 7.83
• TPSA: 159.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.71
LogP ≤ 5	7.83
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-5-fluoro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-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-5-fluoro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 177217288) is 2-amino-4-[4-[[(1R)-1-(2-amino-5-fluoro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-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-5-fluoro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-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-5-fluoro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C[C@@H](Nc1nc(OC[C@]2(C)CN(C)CC/C2=C\F)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)c(O)c12)c1cc(F)cnc1N.

What is the InChIKey of 2-amino-4-[4-[[(1R)-1-(2-amino-5-fluoro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is NYBDPARZSGHMRO-DMPHWTAJSA-N. The full InChI is InChI=1S/C34H29F7N8O2S/c1-14(18-8-16(36)11-45-29(18)43)46-31-23-26(47-32(48-31)51-13-33(2)12-49(3)7-6-15(33)9-35)25(38)22(24(27(23)50)34(39,40)41)17-4-5-20(37)28-21(17)19(10-42)30(44)52-28/h4-5,8-9,11,14,50H,6-7,12-13,44H2,1-3H3,(H2,43,45)(H,46,47,48)/b15-9+/t14-,33+/m1/s1.

What are the key properties of 2-amino-4-[4-[[(1R)-1-(2-amino-5-fluoro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[[(1R)-1-(2-amino-5-fluoro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 746.71 g/mol, XLogP of 7.83, 7 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-5-fluoro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 177217288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).