(E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enenitrile

C27H28N6O2 — CID 146609471

About (E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enenitrile

(E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enenitrile (PubChem CID 146609471) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is (E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enenitrile.

Molecular Properties

• Compound Name: (E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enenitrile
• PubChem CID: 146609471
• Molecular Formula: C27H28N6O2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.23
• IUPAC Name: (E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enenitrile
• SMILES: COc1nc2c(c(N3CCN(C(=O)/C=C/C#N)CC3)n1)CCN(c1cccc3cccc(C)c13)C2
• InChI: InChI=1S/C27H28N6O2/c1-19-6-3-7-20-8-4-9-23(25(19)20)33-13-11-21-22(18-33)29-27(35-2)30-26(21)32-16-14-31(15-17-32)24(34)10-5-12-28/h3-10H,11,13-18H2,1-2H3/b10-5+
• InChIKey: ZZWAARBFLMCZHP-BJMVGYQFSA-N
• XLogP: 3.24
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enenitrile?

The IUPAC name of (E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enenitrile (CID 146609471) is (E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enenitrile.

What is the SMILES notation for (E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enenitrile?

The canonical SMILES for (E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enenitrile is COc1nc2c(c(N3CCN(C(=O)/C=C/C#N)CC3)n1)CCN(c1cccc3cccc(C)c13)C2.

What is the InChIKey of (E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enenitrile?

The InChIKey is ZZWAARBFLMCZHP-BJMVGYQFSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-19-6-3-7-20-8-4-9-23(25(19)20)33-13-11-21-22(18-33)29-27(35-2)30-26(21)32-16-14-31(15-17-32)24(34)10-5-12-28/h3-10H,11,13-18H2,1-2H3/b10-5+.

What are the key properties of (E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enenitrile?

(E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enenitrile has a molecular weight of 468.56 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enenitrile is sourced from PubChem (CID 146609471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).