2-amino-7-fluoro-4-[8-fluoro-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile

C32H34F2N8O3S — CID 170594093

About 2-amino-7-fluoro-4-[8-fluoro-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile

2-amino-7-fluoro-4-[8-fluoro-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 170594093) has the molecular formula C32H34F2N8O3S and a molecular weight of 648.74 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[8-fluoro-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[8-fluoro-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 170594093
• Molecular Formula: C32H34F2N8O3S
• Molecular Weight: 648.74 g/mol
• Exact Mass: 648.24
• IUPAC Name: 2-amino-7-fluoro-4-[8-fluoro-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OCC3CCCN3C)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)ncc23)C1COC
• InChI: InChI=1S/C32H34F2N8O3S/c1-5-24(43)42-12-10-22(23(42)16-44-4)41(3)31-20-14-37-27(18-8-9-21(33)29-25(18)19(13-35)30(36)46-29)26(34)28(20)38-32(39-31)45-15-17-7-6-11-40(17)2/h5,8-9,14,17,22-23H,1,6-7,10-12,15-16,36H2,2-4H3
• InChIKey: PRTXEBMNNJELLH-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 133.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.74
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[8-fluoro-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile (CID 170594093) is 2-amino-7-fluoro-4-[8-fluoro-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-7-fluoro-4-[8-fluoro-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCC(N(C)c2nc(OCC3CCCN3C)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)ncc23)C1COC.

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

The InChIKey is PRTXEBMNNJELLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N8O3S/c1-5-24(43)42-12-10-22(23(42)16-44-4)41(3)31-20-14-37-27(18-8-9-21(33)29-25(18)19(13-35)30(36)46-29)26(34)28(20)38-32(39-31)45-15-17-7-6-11-40(17)2/h5,8-9,14,17,22-23H,1,6-7,10-12,15-16,36H2,2-4H3.

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

2-amino-7-fluoro-4-[8-fluoro-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 648.74 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[8-fluoro-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170594093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).