2-amino-4-[6-chloro-4-[[1-[(2S,3S)-3-cyclopropylaziridine-2-carbonyl]piperidin-4-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C34H35ClF2N8O2S — CID 168995925

About 2-amino-4-[6-chloro-4-[[1-[(2S,3S)-3-cyclopropylaziridine-2-carbonyl]piperidin-4-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-4-[[1-[(2S,3S)-3-cyclopropylaziridine-2-carbonyl]piperidin-4-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 168995925) has the molecular formula C34H35ClF2N8O2S and a molecular weight of 693.22 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[[1-[(2S,3S)-3-cyclopropylaziridine-2-carbonyl]piperidin-4-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-[[1-[(2S,3S)-3-cyclopropylaziridine-2-carbonyl]piperidin-4-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 168995925
• Molecular Formula: C34H35ClF2N8O2S
• Molecular Weight: 693.22 g/mol
• Exact Mass: 692.23
• IUPAC Name: 2-amino-4-[6-chloro-4-[[1-[(2S,3S)-3-cyclopropylaziridine-2-carbonyl]piperidin-4-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CN1CCC[C@H]1COc1nc(NC2CCN(C(=O)[C@H]3N[C@H]3C3CC3)CC2)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1
• InChI: InChI=1S/C34H35ClF2N8O2S/c1-44-10-2-3-18(44)15-47-34-42-28-20(32(43-34)40-17-8-11-45(12-9-17)33(46)29-27(41-29)16-4-5-16)13-22(35)25(26(28)37)19-6-7-23(36)30-24(19)21(14-38)31(39)48-30/h6-7,13,16-18,27,29,41H,2-5,8-12,15,39H2,1H3,(H,40,42,43)/t18-,27-,29-/m0/s1
• InChIKey: PUJSKIAZRXFZAR-YPUBOHSSSA-N
• XLogP: 5.52
• TPSA: 142.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.22
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[[1-[(2S,3S)-3-cyclopropylaziridine-2-carbonyl]piperidin-4-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-4-[[1-[(2S,3S)-3-cyclopropylaziridine-2-carbonyl]piperidin-4-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 168995925) is 2-amino-4-[6-chloro-4-[[1-[(2S,3S)-3-cyclopropylaziridine-2-carbonyl]piperidin-4-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-4-[[1-[(2S,3S)-3-cyclopropylaziridine-2-carbonyl]piperidin-4-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-4-[[1-[(2S,3S)-3-cyclopropylaziridine-2-carbonyl]piperidin-4-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CN1CCC[C@H]1COc1nc(NC2CCN(C(=O)[C@H]3N[C@H]3C3CC3)CC2)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.

What is the InChIKey of 2-amino-4-[6-chloro-4-[[1-[(2S,3S)-3-cyclopropylaziridine-2-carbonyl]piperidin-4-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is PUJSKIAZRXFZAR-YPUBOHSSSA-N. The full InChI is InChI=1S/C34H35ClF2N8O2S/c1-44-10-2-3-18(44)15-47-34-42-28-20(32(43-34)40-17-8-11-45(12-9-17)33(46)29-27(41-29)16-4-5-16)13-22(35)25(26(28)37)19-6-7-23(36)30-24(19)21(14-38)31(39)48-30/h6-7,13,16-18,27,29,41H,2-5,8-12,15,39H2,1H3,(H,40,42,43)/t18-,27-,29-/m0/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[[1-[(2S,3S)-3-cyclopropylaziridine-2-carbonyl]piperidin-4-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-4-[[1-[(2S,3S)-3-cyclopropylaziridine-2-carbonyl]piperidin-4-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 693.22 g/mol, XLogP of 5.52, 8 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-4-[[1-[(2S,3S)-3-cyclopropylaziridine-2-carbonyl]piperidin-4-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168995925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).