1-[(2R)-4-[2-[(2R)-1-[cyclobutyl(methyl)amino]butan-2-yl]oxy-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

C36H45N7O2 — CID 165173112

About 1-[(2R)-4-[2-[(2R)-1-[cyclobutyl(methyl)amino]butan-2-yl]oxy-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-[(2R)-4-[2-[(2R)-1-[cyclobutyl(methyl)amino]butan-2-yl]oxy-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 165173112) has the molecular formula C36H45N7O2 and a molecular weight of 607.80 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[(2R)-1-[cyclobutyl(methyl)amino]butan-2-yl]oxy-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-[(2R)-4-[2-[(2R)-1-[cyclobutyl(methyl)amino]butan-2-yl]oxy-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: 165173112
• Molecular Formula: C36H45N7O2
• Molecular Weight: 607.80 g/mol
• Exact Mass: 607.36
• IUPAC Name: 1-[(2R)-4-[2-[(2R)-1-[cyclobutyl(methyl)amino]butan-2-yl]oxy-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+]C[C@H]1CN(c2nc(O[C@H](CC)CN(C)C3CCC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C36H45N7O2/c1-6-29(23-40(5)27-14-10-15-27)45-36-38-31-24-41(32-16-9-13-26-12-8-11-25(3)34(26)32)18-17-30(31)35(39-36)42-19-20-43(33(44)7-2)28(22-42)21-37-4/h7-9,11-13,16,27-29H,2,6,10,14-15,17-24H2,1,3,5H3/t28-,29+/m0/s1
• InChIKey: HWYGIVOEDJLSFB-URLMMPGGSA-N
• XLogP: 5.27
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.80
LogP ≤ 5	5.27
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-[(2R)-4-[2-[(2R)-1-[cyclobutyl(methyl)amino]butan-2-yl]oxy-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-[(2R)-4-[2-[(2R)-1-[cyclobutyl(methyl)amino]butan-2-yl]oxy-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 165173112) is 1-[(2R)-4-[2-[(2R)-1-[cyclobutyl(methyl)amino]butan-2-yl]oxy-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-[(2R)-4-[2-[(2R)-1-[cyclobutyl(methyl)amino]butan-2-yl]oxy-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-[(2R)-4-[2-[(2R)-1-[cyclobutyl(methyl)amino]butan-2-yl]oxy-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+]C[C@H]1CN(c2nc(O[C@H](CC)CN(C)C3CCC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[2-[(2R)-1-[cyclobutyl(methyl)amino]butan-2-yl]oxy-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 HWYGIVOEDJLSFB-URLMMPGGSA-N. The full InChI is InChI=1S/C36H45N7O2/c1-6-29(23-40(5)27-14-10-15-27)45-36-38-31-24-41(32-16-9-13-26-12-8-11-25(3)34(26)32)18-17-30(31)35(39-36)42-19-20-43(33(44)7-2)28(22-42)21-37-4/h7-9,11-13,16,27-29H,2,6,10,14-15,17-24H2,1,3,5H3/t28-,29+/m0/s1.

What are the key properties of 1-[(2R)-4-[2-[(2R)-1-[cyclobutyl(methyl)amino]butan-2-yl]oxy-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-[(2R)-4-[2-[(2R)-1-[cyclobutyl(methyl)amino]butan-2-yl]oxy-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 607.80 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-[(2R)-1-[cyclobutyl(methyl)amino]butan-2-yl]oxy-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 165173112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).