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

C32H32F2N8O2S — CID 170594174

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

2-amino-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 170594174) has the molecular formula C32H32F2N8O2S and a molecular weight of 630.73 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 170594174
• Molecular Formula: C32H32F2N8O2S
• Molecular Weight: 630.73 g/mol
• Exact Mass: 630.23
• IUPAC Name: 2-amino-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3nc(-c4ccc(F)c5sc(N)c(C#N)c45)ccc23)C1
• InChI: InChI=1S/C32H32F2N8O2S/c1-3-25(43)41-12-9-19(16-41)40(2)30-21-6-8-24(20-5-7-23(34)27-26(20)22(14-35)28(36)45-27)37-29(21)38-31(39-30)44-17-32-10-4-11-42(32)15-18(33)13-32/h3,5-8,18-19H,1,4,9-13,15-17,36H2,2H3
• InChIKey: GDVPCMSAJUYFCZ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 124.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.73
LogP ≤ 5	4.68
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-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile (CID 170594174) is 2-amino-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3nc(-c4ccc(F)c5sc(N)c(C#N)c45)ccc23)C1.

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

The InChIKey is GDVPCMSAJUYFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N8O2S/c1-3-25(43)41-12-9-19(16-41)40(2)30-21-6-8-24(20-5-7-23(34)27-26(20)22(14-35)28(36)45-27)37-29(21)38-31(39-30)44-17-32-10-4-11-42(32)15-18(33)13-32/h3,5-8,18-19H,1,4,9-13,15-17,36H2,2H3.

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

2-amino-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 630.73 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170594174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).