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

C32H33F3N8O3S — CID 170594211

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

2-amino-7-fluoro-4-[8-fluoro-2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 170594211) has the molecular formula C32H33F3N8O3S and a molecular weight of 666.73 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[8-fluoro-2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[8-fluoro-2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 170594211
• Molecular Formula: C32H33F3N8O3S
• Molecular Weight: 666.73 g/mol
• Exact Mass: 666.23
• IUPAC Name: 2-amino-7-fluoro-4-[8-fluoro-2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OCC3CC(F)CN3C)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)ncc23)C1COC
• InChI: InChI=1S/C32H33F3N8O3S/c1-5-24(44)43-9-8-22(23(43)15-45-4)42(3)31-20-12-38-27(18-6-7-21(34)29-25(18)19(11-36)30(37)47-29)26(35)28(20)39-32(40-31)46-14-17-10-16(33)13-41(17)2/h5-7,12,16-17,22-23H,1,8-10,13-15,37H2,2-4H3
• InChIKey: DEOIEBRAYZQWLG-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 133.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.73
LogP ≤ 5	4.30
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-2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile (CID 170594211) is 2-amino-7-fluoro-4-[8-fluoro-2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-7-fluoro-4-[8-fluoro-2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCC(N(C)c2nc(OCC3CC(F)CN3C)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-2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile?

The InChIKey is DEOIEBRAYZQWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N8O3S/c1-5-24(44)43-9-8-22(23(43)15-45-4)42(3)31-20-12-38-27(18-6-7-21(34)29-25(18)19(11-36)30(37)47-29)26(35)28(20)39-32(40-31)46-14-17-10-16(33)13-41(17)2/h5-7,12,16-17,22-23H,1,8-10,13-15,37H2,2-4H3.

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

2-amino-7-fluoro-4-[8-fluoro-2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 666.73 g/mol, XLogP of 4.30, 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-2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170594211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).