acetonitrile;1-[4-[2-methyl-7-(7-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C28H32N6O — CID 142595370

About acetonitrile;1-[4-[2-methyl-7-(7-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

acetonitrile;1-[4-[2-methyl-7-(7-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 142595370) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is acetonitrile;1-[4-[2-methyl-7-(7-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: acetonitrile;1-[4-[2-methyl-7-(7-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 142595370
• Molecular Formula: C28H32N6O
• Molecular Weight: 468.61 g/mol
• Exact Mass: 468.26
• IUPAC Name: acetonitrile;1-[4-[2-methyl-7-(7-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(C)nc3c2CCN(c2cccc4ccc(C)cc24)C3)CC1.CC#N
• InChI: InChI=1S/C26H29N5O.C2H3N/c1-4-25(32)29-12-14-30(15-13-29)26-21-10-11-31(17-23(21)27-19(3)28-26)24-7-5-6-20-9-8-18(2)16-22(20)24;1-2-3/h4-9,16H,1,10-15,17H2,2-3H3;1H3
• InChIKey: VRBVAXWVVACGJG-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 76.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.61
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-[4-[2-methyl-7-(7-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of acetonitrile;1-[4-[2-methyl-7-(7-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 142595370) is acetonitrile;1-[4-[2-methyl-7-(7-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for acetonitrile;1-[4-[2-methyl-7-(7-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for acetonitrile;1-[4-[2-methyl-7-(7-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(C)nc3c2CCN(c2cccc4ccc(C)cc24)C3)CC1.CC#N.

What is the InChIKey of acetonitrile;1-[4-[2-methyl-7-(7-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is VRBVAXWVVACGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O.C2H3N/c1-4-25(32)29-12-14-30(15-13-29)26-21-10-11-31(17-23(21)27-19(3)28-26)24-7-5-6-20-9-8-18(2)16-22(20)24;1-2-3/h4-9,16H,1,10-15,17H2,2-3H3;1H3.

What are the key properties of acetonitrile;1-[4-[2-methyl-7-(7-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

acetonitrile;1-[4-[2-methyl-7-(7-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 468.61 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;1-[4-[2-methyl-7-(7-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142595370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).