1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C34H39ClFN7O2 — CID 165173089

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 165173089) has the molecular formula C34H39ClFN7O2 and a molecular weight of 632.18 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 165173089
• Molecular Formula: C34H39ClFN7O2
• Molecular Weight: 632.18 g/mol
• Exact Mass: 631.28
• IUPAC Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(O[C@@H](C)CN(C)CC3CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C34H39ClFN7O2/c1-22(18-40(4)19-24-11-12-24)45-34-38-29-21-41(30-10-6-8-25-7-5-9-28(35)31(25)30)14-13-27(29)32(39-34)42-15-16-43(33(44)23(2)36)26(20-42)17-37-3/h5-10,22,24,26H,2,11-21H2,1,4H3/t22-,26-/m0/s1
• InChIKey: QDIUVGBBAKVFLA-NVQXNPDNSA-N
• XLogP: 5.37
• 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	632.18
LogP ≤ 5	5.37
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-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 165173089) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(O[C@@H](C)CN(C)CC3CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is QDIUVGBBAKVFLA-NVQXNPDNSA-N. The full InChI is InChI=1S/C34H39ClFN7O2/c1-22(18-40(4)19-24-11-12-24)45-34-38-29-21-41(30-10-6-8-25-7-5-9-28(35)31(25)30)14-13-27(29)32(39-34)42-15-16-43(33(44)23(2)36)26(20-42)17-37-3/h5-10,22,24,26H,2,11-21H2,1,4H3/t22-,26-/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 632.18 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 165173089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).