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

C₃₅H₄₃N₇O₂ — CID 165173895

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

1-[4-[2-[2-[cyclobutylmethyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 165173895) has the molecular formula C₃₅H₄₃N₇O₂ and a molecular weight of 593.78 g/mol. Its IUPAC name is 1-[4-[2-[2-[cyclobutylmethyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[2-[cyclobutylmethyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165173895
• Molecular Formula: C₃₅H₄₃N₇O₂
• Molecular Weight: 593.78 g/mol
• Exact Mass: 593.35
• IUPAC Name: 1-[4-[2-[2-[cyclobutylmethyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]CC1CN(c2nc(OCCN(C)CC3CCC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C35H43N7O2/c1-5-32(43)42-18-17-41(23-28(42)21-36-3)34-29-15-16-40(31-14-8-13-27-12-6-9-25(2)33(27)31)24-30(29)37-35(38-34)44-20-19-39(4)22-26-10-7-11-26/h5-6,8-9,12-14,26,28H,1,7,10-11,15-24H2,2,4H3
• InChIKey: PKKQHSMLYMYDFE-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.78
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-[2-[cyclobutylmethyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 165173895) is 1-[4-[2-[2-[cyclobutylmethyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[2-[2-[cyclobutylmethyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]CC1CN(c2nc(OCCN(C)CC3CCC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C.

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

The InChIKey is PKKQHSMLYMYDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O2/c1-5-32(43)42-18-17-41(23-28(42)21-36-3)34-29-15-16-40(31-14-8-13-27-12-6-9-25(2)33(27)31)24-30(29)37-35(38-34)44-20-19-39(4)22-26-10-7-11-26/h5-6,8-9,12-14,26,28H,1,7,10-11,15-24H2,2,4H3.

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

1-[4-[2-[2-[cyclobutylmethyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 593.78 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-[cyclobutylmethyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 165173895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165173895 — identifiers, structure, computed properties (public domain)

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