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

C24H27FN6O3 — CID 142595294

About 2-[4-[7-(3-fluoro-2-methoxyphenyl)-2-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-methoxyphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 142595294) has the molecular formula C24H27FN6O3 and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-[4-[7-(3-fluoro-2-methoxyphenyl)-2-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-methoxyphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 142595294
• Molecular Formula: C24H27FN6O3
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.21
• IUPAC Name: 2-[4-[7-(3-fluoro-2-methoxyphenyl)-2-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(OC)nc3c2CCN(c2cccc(F)c2OC)C3)CC1CC#N
• InChI: InChI=1S/C24H27FN6O3/c1-4-21(32)31-13-12-30(14-16(31)8-10-26)23-17-9-11-29(15-19(17)27-24(28-23)34-3)20-7-5-6-18(25)22(20)33-2/h4-7,16H,1,8-9,11-15H2,2-3H3
• InChIKey: JUNMTIKOEAXULY-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 94.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	2.31
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-methoxyphenyl)-2-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-methoxyphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 142595294) is 2-[4-[7-(3-fluoro-2-methoxyphenyl)-2-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-methoxyphenyl)-2-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-methoxyphenyl)-2-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(OC)nc3c2CCN(c2cccc(F)c2OC)C3)CC1CC#N.

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

The InChIKey is JUNMTIKOEAXULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O3/c1-4-21(32)31-13-12-30(14-16(31)8-10-26)23-17-9-11-29(15-19(17)27-24(28-23)34-3)20-7-5-6-18(25)22(20)33-2/h4-7,16H,1,8-9,11-15H2,2-3H3.

What are the key properties of 2-[4-[7-(3-fluoro-2-methoxyphenyl)-2-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-methoxyphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 466.52 g/mol, XLogP of 2.31, 6 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-methoxyphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 142595294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).