2-amino-4-[6-chloro-4-[[(3R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]amino]-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

C33H30ClF5N8O2S — CID 168995849

About 2-amino-4-[6-chloro-4-[[(3R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]amino]-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-[6-chloro-4-[[(3R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]amino]-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 168995849) has the molecular formula C33H30ClF5N8O2S and a molecular weight of 733.17 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[[(3R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]amino]-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-[6-chloro-4-[[(3R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]amino]-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: 168995849
• Molecular Formula: C33H30ClF5N8O2S
• Molecular Weight: 733.17 g/mol
• Exact Mass: 732.18
• IUPAC Name: 2-amino-4-[6-chloro-4-[[(3R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]amino]-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(N[C@@H]5CCN(C(=O)N6CC(F)(F)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C33H30ClF5N8O2S/c34-21-8-19-26(25(37)24(21)18-2-3-22(36)27-23(18)20(10-40)28(41)50-27)43-30(49-15-32-5-1-6-47(32)11-16(35)9-32)44-29(19)42-17-4-7-45(12-17)31(48)46-13-33(38,39)14-46/h2-3,8,16-17H,1,4-7,9,11-15,41H2,(H,42,43,44)/t16-,17-,32+/m1/s1
• InChIKey: HATMHHKWXRJHPK-AQBTUVFDSA-N
• XLogP: 6.41
• TPSA: 123.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.17
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[[(3R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]amino]-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-[6-chloro-4-[[(3R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]amino]-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 168995849) is 2-amino-4-[6-chloro-4-[[(3R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]amino]-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-[6-chloro-4-[[(3R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]amino]-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-[6-chloro-4-[[(3R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]amino]-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(N[C@@H]5CCN(C(=O)N6CC(F)(F)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[6-chloro-4-[[(3R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]amino]-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 HATMHHKWXRJHPK-AQBTUVFDSA-N. The full InChI is InChI=1S/C33H30ClF5N8O2S/c34-21-8-19-26(25(37)24(21)18-2-3-22(36)27-23(18)20(10-40)28(41)50-27)43-30(49-15-32-5-1-6-47(32)11-16(35)9-32)44-29(19)42-17-4-7-45(12-17)31(48)46-13-33(38,39)14-46/h2-3,8,16-17H,1,4-7,9,11-15,41H2,(H,42,43,44)/t16-,17-,32+/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[[(3R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]amino]-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-[6-chloro-4-[[(3R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]amino]-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 733.17 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[[(3R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]amino]-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 168995849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).