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

C34H34ClF2N7O2S — CID 176874635

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

2-amino-4-[8-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 176874635) has the molecular formula C34H34ClF2N7O2S and a molecular weight of 678.21 g/mol. Its IUPAC name is 2-amino-4-[8-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[8-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 176874635
• Molecular Formula: C34H34ClF2N7O2S
• Molecular Weight: 678.21 g/mol
• Exact Mass: 677.22
• IUPAC Name: 2-amino-4-[8-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)ccc23)[C@H]1C
• InChI: InChI=1S/C34H34ClF2N7O2S/c1-4-26(45)44-13-10-25(18(44)2)42(3)32-22-7-6-21(20-8-9-24(37)30-27(20)23(15-38)31(39)47-30)28(35)29(22)40-33(41-32)46-17-34-11-5-12-43(34)16-19(36)14-34/h4,6-9,18-19,25H,1,5,10-14,16-17,39H2,2-3H3/t18-,19-,25?,34+/m1/s1
• InChIKey: ZIFVOAAKLHOYAZ-AXIOAHNXSA-N
• XLogP: 6.32
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.21
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[8-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 176874635) is 2-amino-4-[8-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[8-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCC(N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)ccc23)[C@H]1C.

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

The InChIKey is ZIFVOAAKLHOYAZ-AXIOAHNXSA-N. The full InChI is InChI=1S/C34H34ClF2N7O2S/c1-4-26(45)44-13-10-25(18(44)2)42(3)32-22-7-6-21(20-8-9-24(37)30-27(20)23(15-38)31(39)47-30)28(35)29(22)40-33(41-32)46-17-34-11-5-12-43(34)16-19(36)14-34/h4,6-9,18-19,25H,1,5,10-14,16-17,39H2,2-3H3/t18-,19-,25?,34+/m1/s1.

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

2-amino-4-[8-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 678.21 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[8-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176874635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).