7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-8-carbonitrile

C35H33ClF2N8O2S — CID 166489864

About 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-8-carbonitrile

7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-8-carbonitrile (PubChem CID 166489864) has the molecular formula C35H33ClF2N8O2S and a molecular weight of 703.22 g/mol. Its IUPAC name is 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-8-carbonitrile.

Molecular Properties

• Compound Name: 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-8-carbonitrile
• PubChem CID: 166489864
• Molecular Formula: C35H33ClF2N8O2S
• Molecular Weight: 703.22 g/mol
• Exact Mass: 702.21
• IUPAC Name: 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-8-carbonitrile
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(C#N)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)C1C
• InChI: InChI=1S/C35H33ClF2N8O2S/c1-4-27(47)46-11-8-26(18(46)2)44(3)33-21-12-24(36)28(20-6-7-25(38)31-29(20)23(15-40)32(41)49-31)22(14-39)30(21)42-34(43-33)48-17-35-9-5-10-45(35)16-19(37)13-35/h4,6-7,12,18-19,26H,1,5,8-11,13,16-17,41H2,2-3H3/t18?,19-,26?,35+/m1/s1
• InChIKey: HTYJNKWOZJYVOZ-ICWWHTCDSA-N
• XLogP: 6.20
• TPSA: 135.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.22
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-8-carbonitrile?

The IUPAC name of 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-8-carbonitrile (CID 166489864) is 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-8-carbonitrile.

What is the SMILES notation for 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-8-carbonitrile?

The canonical SMILES for 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-8-carbonitrile is C=CC(=O)N1CCC(N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(C#N)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)C1C.

What is the InChIKey of 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-8-carbonitrile?

The InChIKey is HTYJNKWOZJYVOZ-ICWWHTCDSA-N. The full InChI is InChI=1S/C35H33ClF2N8O2S/c1-4-27(47)46-11-8-26(18(46)2)44(3)33-21-12-24(36)28(20-6-7-25(38)31-29(20)23(15-40)32(41)49-31)22(14-39)30(21)42-34(43-33)48-17-35-9-5-10-45(35)16-19(37)13-35/h4,6-7,12,18-19,26H,1,5,8-11,13,16-17,41H2,2-3H3/t18?,19-,26?,35+/m1/s1.

What are the key properties of 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-8-carbonitrile?

7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-8-carbonitrile has a molecular weight of 703.22 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]quinazoline-8-carbonitrile is sourced from PubChem (CID 166489864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).