(4S)-2-amino-4-[6-chloro-4-[(2S)-1-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-2-methylpiperidin-4-yl]oxy-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C35H40ClF2N7O3S — CID 168995409

About (4S)-2-amino-4-[6-chloro-4-[(2S)-1-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-2-methylpiperidin-4-yl]oxy-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(4S)-2-amino-4-[6-chloro-4-[(2S)-1-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-2-methylpiperidin-4-yl]oxy-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 168995409) has the molecular formula C35H40ClF2N7O3S and a molecular weight of 712.27 g/mol. Its IUPAC name is (4S)-2-amino-4-[6-chloro-4-[(2S)-1-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-2-methylpiperidin-4-yl]oxy-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-[6-chloro-4-[(2S)-1-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-2-methylpiperidin-4-yl]oxy-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 168995409
• Molecular Formula: C35H40ClF2N7O3S
• Molecular Weight: 712.27 g/mol
• Exact Mass: 711.26
• IUPAC Name: (4S)-2-amino-4-[6-chloro-4-[(2S)-1-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-2-methylpiperidin-4-yl]oxy-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: C[C@H]1CC(Oc2nc(OC[C@@H]3CCCN3C)nc3c(F)c([C@H]4CCC(F)c5sc(N)c(C#N)c54)c(Cl)cc23)CCN1C(=O)[C@@H]1N[C@H]1C1CC1
• InChI: InChI=1S/C35H40ClF2N7O3S/c1-16-12-19(9-11-45(16)34(46)30-28(41-30)17-5-6-17)48-33-21-13-23(36)26(20-7-8-24(37)31-25(20)22(14-39)32(40)49-31)27(38)29(21)42-35(43-33)47-15-18-4-3-10-44(18)2/h13,16-20,24,28,30,41H,3-12,15,40H2,1-2H3/t16-,18-,19?,20-,24?,28-,30+/m0/s1
• InChIKey: SATMQFAVBDTMOB-ROJDBMIZSA-N
• XLogP: 5.86
• TPSA: 139.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.27
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
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 (4S)-2-amino-4-[6-chloro-4-[(2S)-1-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-2-methylpiperidin-4-yl]oxy-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-[6-chloro-4-[(2S)-1-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-2-methylpiperidin-4-yl]oxy-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 168995409) is (4S)-2-amino-4-[6-chloro-4-[(2S)-1-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-2-methylpiperidin-4-yl]oxy-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-[6-chloro-4-[(2S)-1-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-2-methylpiperidin-4-yl]oxy-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-[6-chloro-4-[(2S)-1-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-2-methylpiperidin-4-yl]oxy-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is C[C@H]1CC(Oc2nc(OC[C@@H]3CCCN3C)nc3c(F)c([C@H]4CCC(F)c5sc(N)c(C#N)c54)c(Cl)cc23)CCN1C(=O)[C@@H]1N[C@H]1C1CC1.

What is the InChIKey of (4S)-2-amino-4-[6-chloro-4-[(2S)-1-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-2-methylpiperidin-4-yl]oxy-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is SATMQFAVBDTMOB-ROJDBMIZSA-N. The full InChI is InChI=1S/C35H40ClF2N7O3S/c1-16-12-19(9-11-45(16)34(46)30-28(41-30)17-5-6-17)48-33-21-13-23(36)26(20-7-8-24(37)31-25(20)22(14-39)32(40)49-31)27(38)29(21)42-35(43-33)47-15-18-4-3-10-44(18)2/h13,16-20,24,28,30,41H,3-12,15,40H2,1-2H3/t16-,18-,19?,20-,24?,28-,30+/m0/s1.

What are the key properties of (4S)-2-amino-4-[6-chloro-4-[(2S)-1-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-2-methylpiperidin-4-yl]oxy-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

(4S)-2-amino-4-[6-chloro-4-[(2S)-1-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-2-methylpiperidin-4-yl]oxy-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 712.27 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-[6-chloro-4-[(2S)-1-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-2-methylpiperidin-4-yl]oxy-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168995409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).