2-amino-4-[6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[1-[(2R,3S)-3-methylaziridine-2-carbonyl]piperidin-4-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C34H33ClF3N7O3S — CID 168996061

About 2-amino-4-[6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[1-[(2R,3S)-3-methylaziridine-2-carbonyl]piperidin-4-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[1-[(2R,3S)-3-methylaziridine-2-carbonyl]piperidin-4-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 168996061) has the molecular formula C34H33ClF3N7O3S and a molecular weight of 712.20 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[1-[(2R,3S)-3-methylaziridine-2-carbonyl]piperidin-4-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[1-[(2R,3S)-3-methylaziridine-2-carbonyl]piperidin-4-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 168996061
• Molecular Formula: C34H33ClF3N7O3S
• Molecular Weight: 712.20 g/mol
• Exact Mass: 711.20
• IUPAC Name: 2-amino-4-[6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[1-[(2R,3S)-3-methylaziridine-2-carbonyl]piperidin-4-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C[C@@H]1N[C@H]1C(=O)N1CCC(Oc2nc(OCC34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)CC1
• InChI: InChI=1S/C34H33ClF3N7O3S/c1-16-27(41-16)32(46)44-9-5-18(6-10-44)48-31-20-11-22(35)25(19-3-4-23(37)29-24(19)21(13-39)30(40)49-29)26(38)28(20)42-33(43-31)47-15-34-7-2-8-45(34)14-17(36)12-34/h3-4,11,16-18,27,41H,2,5-10,12,14-15,40H2,1H3/t16-,17+,27+,34?/m0/s1
• InChIKey: LGXHRUOSCVHFHI-NDLSYXBCSA-N
• XLogP: 5.58
• TPSA: 139.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.20
LogP ≤ 5	5.58
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 2-amino-4-[6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[1-[(2R,3S)-3-methylaziridine-2-carbonyl]piperidin-4-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[1-[(2R,3S)-3-methylaziridine-2-carbonyl]piperidin-4-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 168996061) is 2-amino-4-[6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[1-[(2R,3S)-3-methylaziridine-2-carbonyl]piperidin-4-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[1-[(2R,3S)-3-methylaziridine-2-carbonyl]piperidin-4-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[1-[(2R,3S)-3-methylaziridine-2-carbonyl]piperidin-4-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C[C@@H]1N[C@H]1C(=O)N1CCC(Oc2nc(OCC34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)CC1.

What is the InChIKey of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[1-[(2R,3S)-3-methylaziridine-2-carbonyl]piperidin-4-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is LGXHRUOSCVHFHI-NDLSYXBCSA-N. The full InChI is InChI=1S/C34H33ClF3N7O3S/c1-16-27(41-16)32(46)44-9-5-18(6-10-44)48-31-20-11-22(35)25(19-3-4-23(37)29-24(19)21(13-39)30(40)49-29)26(38)28(20)42-33(43-31)47-15-34-7-2-8-45(34)14-17(36)12-34/h3-4,11,16-18,27,41H,2,5-10,12,14-15,40H2,1H3/t16-,17+,27+,34?/m0/s1.

What are the key properties of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[1-[(2R,3S)-3-methylaziridine-2-carbonyl]piperidin-4-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[1-[(2R,3S)-3-methylaziridine-2-carbonyl]piperidin-4-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 712.20 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[1-[(2R,3S)-3-methylaziridine-2-carbonyl]piperidin-4-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168996061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).