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

C33H33ClF2N8O2S — CID 170594086

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

2-amino-4-[8-chloro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170594086) has the molecular formula C33H33ClF2N8O2S and a molecular weight of 679.20 g/mol. Its IUPAC name is 2-amino-4-[8-chloro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[8-chloro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170594086
• Molecular Formula: C33H33ClF2N8O2S
• Molecular Weight: 679.20 g/mol
• Exact Mass: 678.21
• IUPAC Name: 2-amino-4-[8-chloro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)ncc23)C1C
• InChI: InChI=1S/C33H33ClF2N8O2S/c1-4-24(45)44-11-8-23(17(44)2)42(3)31-21-14-39-27(19-6-7-22(36)29-25(19)20(13-37)30(38)47-29)26(34)28(21)40-32(41-31)46-16-33-9-5-10-43(33)15-18(35)12-33/h4,6-7,14,17-18,23H,1,5,8-12,15-16,38H2,2-3H3
• InChIKey: IRJIORHONJEUKO-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 124.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.20
LogP ≤ 5	5.72
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 2-amino-4-[8-chloro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[8-chloro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170594086) is 2-amino-4-[8-chloro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[8-chloro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)ncc23)C1C.

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

The InChIKey is IRJIORHONJEUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF2N8O2S/c1-4-24(45)44-11-8-23(17(44)2)42(3)31-21-14-39-27(19-6-7-22(36)29-25(19)20(13-37)30(38)47-29)26(34)28(21)40-32(41-31)46-16-33-9-5-10-43(33)15-18(35)12-33/h4,6-7,14,17-18,23H,1,5,8-12,15-16,38H2,2-3H3.

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

2-amino-4-[8-chloro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 679.20 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[8-chloro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170594086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).