7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-2-[[(6Z,8S)-6-ethoxyimino-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazoline-6-carbonitrile

C35H32F2N10O3S — CID 177217515

About 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-2-[[(6Z,8S)-6-ethoxyimino-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazoline-6-carbonitrile

7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-2-[[(6Z,8S)-6-ethoxyimino-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazoline-6-carbonitrile (PubChem CID 177217515) has the molecular formula C35H32F2N10O3S and a molecular weight of 710.77 g/mol. Its IUPAC name is 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-2-[[(6Z,8S)-6-ethoxyimino-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazoline-6-carbonitrile.

Molecular Properties

• Compound Name: 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-2-[[(6Z,8S)-6-ethoxyimino-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazoline-6-carbonitrile
• PubChem CID: 177217515
• Molecular Formula: C35H32F2N10O3S
• Molecular Weight: 710.77 g/mol
• Exact Mass: 710.23
• IUPAC Name: 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-2-[[(6Z,8S)-6-ethoxyimino-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazoline-6-carbonitrile
• SMILES: CCO/N=C1\CN2CCC[C@@]2(COc2nc(N[C@H](C)c3cccnc3N)c3c(O)c(C#N)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n2)C1
• InChI: InChI=1S/C35H32F2N10O3S/c1-3-50-46-18-12-35(9-5-11-47(35)15-18)16-49-34-44-28-26(33(45-34)43-17(2)19-6-4-10-42-31(19)40)29(48)21(13-38)24(27(28)37)20-7-8-23(36)30-25(20)22(14-39)32(41)51-30/h4,6-8,10,17,48H,3,5,9,11-12,15-16,41H2,1-2H3,(H2,40,42)(H,43,44,45)/b46-18-/t17-,35+/m1/s1
• InChIKey: VXRUDPJPELSGHF-BHYGYWQJSA-N
• XLogP: 5.98
• TPSA: 204.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.77
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-2-[[(6Z,8S)-6-ethoxyimino-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazoline-6-carbonitrile?

The IUPAC name of 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-2-[[(6Z,8S)-6-ethoxyimino-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazoline-6-carbonitrile (CID 177217515) is 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-2-[[(6Z,8S)-6-ethoxyimino-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazoline-6-carbonitrile.

What is the SMILES notation for 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-2-[[(6Z,8S)-6-ethoxyimino-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazoline-6-carbonitrile?

The canonical SMILES for 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-2-[[(6Z,8S)-6-ethoxyimino-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazoline-6-carbonitrile is CCO/N=C1\CN2CCC[C@@]2(COc2nc(N[C@H](C)c3cccnc3N)c3c(O)c(C#N)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n2)C1.

What is the InChIKey of 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-2-[[(6Z,8S)-6-ethoxyimino-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazoline-6-carbonitrile?

The InChIKey is VXRUDPJPELSGHF-BHYGYWQJSA-N. The full InChI is InChI=1S/C35H32F2N10O3S/c1-3-50-46-18-12-35(9-5-11-47(35)15-18)16-49-34-44-28-26(33(45-34)43-17(2)19-6-4-10-42-31(19)40)29(48)21(13-38)24(27(28)37)20-7-8-23(36)30-25(20)22(14-39)32(41)51-30/h4,6-8,10,17,48H,3,5,9,11-12,15-16,41H2,1-2H3,(H2,40,42)(H,43,44,45)/b46-18-/t17-,35+/m1/s1.

What are the key properties of 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-2-[[(6Z,8S)-6-ethoxyimino-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazoline-6-carbonitrile?

7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-2-[[(6Z,8S)-6-ethoxyimino-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazoline-6-carbonitrile has a molecular weight of 710.77 g/mol, XLogP of 5.98, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-2-[[(6Z,8S)-6-ethoxyimino-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazoline-6-carbonitrile is sourced from PubChem (CID 177217515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).