2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-2-cyclopropylethyl]amino]-8-fluoro-5-hydroxy-2-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C36H35F5N8O3S — CID 177217449

About 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-2-cyclopropylethyl]amino]-8-fluoro-5-hydroxy-2-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-2-cyclopropylethyl]amino]-8-fluoro-5-hydroxy-2-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 177217449) has the molecular formula C36H35F5N8O3S and a molecular weight of 754.79 g/mol. Its IUPAC name is 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-2-cyclopropylethyl]amino]-8-fluoro-5-hydroxy-2-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-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)-2-cyclopropylethyl]amino]-8-fluoro-5-hydroxy-2-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 177217449
• Molecular Formula: C36H35F5N8O3S
• Molecular Weight: 754.79 g/mol
• Exact Mass: 754.25
• IUPAC Name: 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-2-cyclopropylethyl]amino]-8-fluoro-5-hydroxy-2-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CO[C@H]1CCN(C)[C@@H]1[C@H](C)Oc1nc(N[C@H](CC2CC2)c2cccnc2N)c2c(O)c(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1
• InChI: InChI=1S/C36H35F5N8O3S/c1-15(29-22(51-3)10-12-49(29)2)52-35-47-28-25(34(48-35)46-21(13-16-6-7-16)17-5-4-11-45-32(17)43)30(50)26(36(39,40)41)24(27(28)38)18-8-9-20(37)31-23(18)19(14-42)33(44)53-31/h4-5,8-9,11,15-16,21-22,29,50H,6-7,10,12-13,44H2,1-3H3,(H2,43,45)(H,46,47,48)/t15-,21+,22-,29+/m0/s1
• InChIKey: PEPRNBPPGWQIRB-NAJIJYSNSA-N
• XLogP: 7.38
• TPSA: 168.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.79
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-2-cyclopropylethyl]amino]-8-fluoro-5-hydroxy-2-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-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)-2-cyclopropylethyl]amino]-8-fluoro-5-hydroxy-2-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 177217449) is 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-2-cyclopropylethyl]amino]-8-fluoro-5-hydroxy-2-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-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)-2-cyclopropylethyl]amino]-8-fluoro-5-hydroxy-2-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-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)-2-cyclopropylethyl]amino]-8-fluoro-5-hydroxy-2-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CO[C@H]1CCN(C)[C@@H]1[C@H](C)Oc1nc(N[C@H](CC2CC2)c2cccnc2N)c2c(O)c(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.

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

The InChIKey is PEPRNBPPGWQIRB-NAJIJYSNSA-N. The full InChI is InChI=1S/C36H35F5N8O3S/c1-15(29-22(51-3)10-12-49(29)2)52-35-47-28-25(34(48-35)46-21(13-16-6-7-16)17-5-4-11-45-32(17)43)30(50)26(36(39,40)41)24(27(28)38)18-8-9-20(37)31-23(18)19(14-42)33(44)53-31/h4-5,8-9,11,15-16,21-22,29,50H,6-7,10,12-13,44H2,1-3H3,(H2,43,45)(H,46,47,48)/t15-,21+,22-,29+/m0/s1.

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

2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-2-cyclopropylethyl]amino]-8-fluoro-5-hydroxy-2-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 754.79 g/mol, XLogP of 7.38, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-2-cyclopropylethyl]amino]-8-fluoro-5-hydroxy-2-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 177217449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).