2-amino-4-[6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-(oxetan-3-ylmethylamino)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C28H27ClF2N6O3S — CID 169181593

About 2-amino-4-[6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-(oxetan-3-ylmethylamino)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-(oxetan-3-ylmethylamino)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 169181593) has the molecular formula C28H27ClF2N6O3S and a molecular weight of 601.08 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-(oxetan-3-ylmethylamino)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-(oxetan-3-ylmethylamino)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 169181593
• Molecular Formula: C28H27ClF2N6O3S
• Molecular Weight: 601.08 g/mol
• Exact Mass: 600.15
• IUPAC Name: 2-amino-4-[6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-(oxetan-3-ylmethylamino)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C[C@H](Oc1nc(NCC2COC2)c2c(O)c(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C28H27ClF2N6O3S/c1-12(17-4-3-7-37(17)2)40-28-35-23-20(27(36-28)34-9-13-10-39-11-13)24(38)21(29)19(22(23)31)14-5-6-16(30)25-18(14)15(8-32)26(33)41-25/h5-6,12-13,17,38H,3-4,7,9-11,33H2,1-2H3,(H,34,35,36)/t12-,17-/m0/s1
• InChIKey: GTOJSZMIXKVCFL-SJCJKPOMSA-N
• XLogP: 5.52
• TPSA: 129.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.08
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-(oxetan-3-ylmethylamino)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-(oxetan-3-ylmethylamino)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 169181593) is 2-amino-4-[6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-(oxetan-3-ylmethylamino)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-(oxetan-3-ylmethylamino)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-(oxetan-3-ylmethylamino)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C[C@H](Oc1nc(NCC2COC2)c2c(O)c(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1)[C@@H]1CCCN1C.

What is the InChIKey of 2-amino-4-[6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-(oxetan-3-ylmethylamino)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is GTOJSZMIXKVCFL-SJCJKPOMSA-N. The full InChI is InChI=1S/C28H27ClF2N6O3S/c1-12(17-4-3-7-37(17)2)40-28-35-23-20(27(36-28)34-9-13-10-39-11-13)24(38)21(29)19(22(23)31)14-5-6-16(30)25-18(14)15(8-32)26(33)41-25/h5-6,12-13,17,38H,3-4,7,9-11,33H2,1-2H3,(H,34,35,36)/t12-,17-/m0/s1.

What are the key properties of 2-amino-4-[6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-(oxetan-3-ylmethylamino)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-(oxetan-3-ylmethylamino)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 601.08 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-(oxetan-3-ylmethylamino)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 169181593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).