2-amino-4-[4-[7-[(2R)-aziridine-2-carbonyl]-4,7-diazatricyclo[4.2.1.02,8]nonan-4-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C35H32ClF3N8O2S — CID 170062187

About 2-amino-4-[4-[7-[(2R)-aziridine-2-carbonyl]-4,7-diazatricyclo[4.2.1.02,8]nonan-4-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[7-[(2R)-aziridine-2-carbonyl]-4,7-diazatricyclo[4.2.1.02,8]nonan-4-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170062187) has the molecular formula C35H32ClF3N8O2S and a molecular weight of 721.21 g/mol. Its IUPAC name is 2-amino-4-[4-[7-[(2R)-aziridine-2-carbonyl]-4,7-diazatricyclo[4.2.1.02,8]nonan-4-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[7-[(2R)-aziridine-2-carbonyl]-4,7-diazatricyclo[4.2.1.02,8]nonan-4-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170062187
• Molecular Formula: C35H32ClF3N8O2S
• Molecular Weight: 721.21 g/mol
• Exact Mass: 720.20
• IUPAC Name: 2-amino-4-[4-[7-[(2R)-aziridine-2-carbonyl]-4,7-diazatricyclo[4.2.1.02,8]nonan-4-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CC6C7CC(C5)N(C(=O)[C@H]5CN5)C76)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C35H32ClF3N8O2S/c36-22-7-19-28(27(39)26(22)17-2-3-23(38)30-25(17)20(9-40)31(41)50-30)43-34(49-14-35-4-1-5-46(35)11-15(37)8-35)44-32(19)45-12-16-6-18-21(13-45)29(18)47(16)33(48)24-10-42-24/h2-3,7,15-16,18,21,24,29,42H,1,4-6,8,10-14,41H2/t15-,16?,18?,21?,24-,29?,35+/m1/s1
• InChIKey: SBYZQTHUWXMNLC-SSLNDAFVSA-N
• XLogP: 4.86
• TPSA: 133.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.21
LogP ≤ 5	4.86
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 2-amino-4-[4-[7-[(2R)-aziridine-2-carbonyl]-4,7-diazatricyclo[4.2.1.02,8]nonan-4-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[7-[(2R)-aziridine-2-carbonyl]-4,7-diazatricyclo[4.2.1.02,8]nonan-4-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170062187) is 2-amino-4-[4-[7-[(2R)-aziridine-2-carbonyl]-4,7-diazatricyclo[4.2.1.02,8]nonan-4-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[7-[(2R)-aziridine-2-carbonyl]-4,7-diazatricyclo[4.2.1.02,8]nonan-4-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[7-[(2R)-aziridine-2-carbonyl]-4,7-diazatricyclo[4.2.1.02,8]nonan-4-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CC6C7CC(C5)N(C(=O)[C@H]5CN5)C76)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[4-[7-[(2R)-aziridine-2-carbonyl]-4,7-diazatricyclo[4.2.1.02,8]nonan-4-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is SBYZQTHUWXMNLC-SSLNDAFVSA-N. The full InChI is InChI=1S/C35H32ClF3N8O2S/c36-22-7-19-28(27(39)26(22)17-2-3-23(38)30-25(17)20(9-40)31(41)50-30)43-34(49-14-35-4-1-5-46(35)11-15(37)8-35)44-32(19)45-12-16-6-18-21(13-45)29(18)47(16)33(48)24-10-42-24/h2-3,7,15-16,18,21,24,29,42H,1,4-6,8,10-14,41H2/t15-,16?,18?,21?,24-,29?,35+/m1/s1.

What are the key properties of 2-amino-4-[4-[7-[(2R)-aziridine-2-carbonyl]-4,7-diazatricyclo[4.2.1.02,8]nonan-4-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[7-[(2R)-aziridine-2-carbonyl]-4,7-diazatricyclo[4.2.1.02,8]nonan-4-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 721.21 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[7-[(2R)-aziridine-2-carbonyl]-4,7-diazatricyclo[4.2.1.02,8]nonan-4-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170062187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).