2-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C30H38FN7O2 — CID 134326089

About 2-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 134326089) has the molecular formula C30H38FN7O2 and a molecular weight of 547.68 g/mol. Its IUPAC name is 2-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 134326089
• Molecular Formula: C30H38FN7O2
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.31
• IUPAC Name: 2-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2c(C)ccc(F)c2C)C3)CC1CC#N
• InChI: InChI=1S/C30H38FN7O2/c1-5-27(39)38-16-15-37(17-22(38)10-12-32)29-24-11-14-36(28-20(2)8-9-25(31)21(28)3)18-26(24)33-30(34-29)40-19-23-7-6-13-35(23)4/h5,8-9,22-23H,1,6-7,10-11,13-19H2,2-4H3
• InChIKey: XDCBZCBNQRQALJ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 134326089) is 2-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2c(C)ccc(F)c2C)C3)CC1CC#N.

What is the InChIKey of 2-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is XDCBZCBNQRQALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN7O2/c1-5-27(39)38-16-15-37(17-22(38)10-12-32)29-24-11-14-36(28-20(2)8-9-25(31)21(28)3)18-26(24)33-30(34-29)40-19-23-7-6-13-35(23)4/h5,8-9,22-23H,1,6-7,10-11,13-19H2,2-4H3.

What are the key properties of 2-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 547.68 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 134326089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).