2-amino-5-[(1E,3E)-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile;ethane;methane

C35H38ClF6N7OS — CID 177213039

About 2-amino-5-[(1E,3E)-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile;ethane;methane

2-amino-5-[(1E,3E)-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile;ethane;methane (PubChem CID 177213039) has the molecular formula C35H38ClF6N7OS and a molecular weight of 754.25 g/mol. Its IUPAC name is 2-amino-5-[(1E,3E)-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile;ethane;methane.

Molecular Properties

• Compound Name: 2-amino-5-[(1E,3E)-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile;ethane;methane
• PubChem CID: 177213039
• Molecular Formula: C35H38ClF6N7OS
• Molecular Weight: 754.25 g/mol
• Exact Mass: 753.25
• IUPAC Name: 2-amino-5-[(1E,3E)-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile;ethane;methane
• SMILES: C.CC.N#Cc1cc(/C(F)=C\C=C\c2c(Cl)cc3c(N4CCNC(C=C(F)F)C4)nc(OC[C@@]45CCCN4CC(=C(F)F)C5)nc3c2F)sc1N
• InChI: InChI=1S/C32H28ClF6N7OS.C2H6.CH4/c33-22-11-21-27(26(37)20(22)3-1-4-23(34)24-9-17(13-40)29(41)48-24)43-31(44-30(21)45-8-6-42-19(15-45)10-25(35)36)47-16-32-5-2-7-46(32)14-18(12-32)28(38)39;1-2;/h1,3-4,9-11,19,42H,2,5-8,12,14-16,41H2;1-2H3;1H4/b3-1+,23-4+;;/t19?,32-;;/m0../s1
• InChIKey: KKZPAXZRRYFSKH-RNMUDABZSA-N
• XLogP: 8.95
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.25
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(1E,3E)-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile;ethane;methane?

The IUPAC name of 2-amino-5-[(1E,3E)-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile;ethane;methane (CID 177213039) is 2-amino-5-[(1E,3E)-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile;ethane;methane.

What is the SMILES notation for 2-amino-5-[(1E,3E)-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile;ethane;methane?

The canonical SMILES for 2-amino-5-[(1E,3E)-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile;ethane;methane is C.CC.N#Cc1cc(/C(F)=C\C=C\c2c(Cl)cc3c(N4CCNC(C=C(F)F)C4)nc(OC[C@@]45CCCN4CC(=C(F)F)C5)nc3c2F)sc1N.

What is the InChIKey of 2-amino-5-[(1E,3E)-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile;ethane;methane?

The InChIKey is KKZPAXZRRYFSKH-RNMUDABZSA-N. The full InChI is InChI=1S/C32H28ClF6N7OS.C2H6.CH4/c33-22-11-21-27(26(37)20(22)3-1-4-23(34)24-9-17(13-40)29(41)48-24)43-31(44-30(21)45-8-6-42-19(15-45)10-25(35)36)47-16-32-5-2-7-46(32)14-18(12-32)28(38)39;1-2;/h1,3-4,9-11,19,42H,2,5-8,12,14-16,41H2;1-2H3;1H4/b3-1+,23-4+;;/t19?,32-;;/m0../s1.

What are the key properties of 2-amino-5-[(1E,3E)-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile;ethane;methane?

2-amino-5-[(1E,3E)-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile;ethane;methane has a molecular weight of 754.25 g/mol, XLogP of 8.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[(1E,3E)-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile;ethane;methane is sourced from PubChem (CID 177213039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).