1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2R)-1-[cyclopropyl(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

C33H37ClFN7O2 — CID 165174220

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2R)-1-[cyclopropyl(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-[(2R)-1-[cyclopropyl(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 165174220) has the molecular formula C33H37ClFN7O2 and a molecular weight of 618.16 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2R)-1-[cyclopropyl(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-[(2R)-1-[cyclopropyl(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: 165174220
• Molecular Formula: C33H37ClFN7O2
• Molecular Weight: 618.16 g/mol
• Exact Mass: 617.27
• IUPAC Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2R)-1-[cyclopropyl(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)C3CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C33H37ClFN7O2/c1-21(18-39(4)24-11-12-24)44-33-37-28-20-40(29-10-6-8-23-7-5-9-27(34)30(23)29)14-13-26(28)31(38-33)41-15-16-42(32(43)22(2)35)25(19-41)17-36-3/h5-10,21,24-25H,2,11-20H2,1,4H3/t21-,25+/m1/s1
• InChIKey: COMLICHQIJVDCG-BWKNWUBXSA-N
• XLogP: 5.13
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.16
LogP ≤ 5	5.13
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-[(2R)-1-[cyclopropyl(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-[(2R)-1-[cyclopropyl(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 165174220) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2R)-1-[cyclopropyl(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-[(2R)-1-[cyclopropyl(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-[(2R)-1-[cyclopropyl(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)C3CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2R)-1-[cyclopropyl(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 COMLICHQIJVDCG-BWKNWUBXSA-N. The full InChI is InChI=1S/C33H37ClFN7O2/c1-21(18-39(4)24-11-12-24)44-33-37-28-20-40(29-10-6-8-23-7-5-9-27(34)30(23)29)14-13-26(28)31(38-33)41-15-16-42(32(43)22(2)35)25(19-41)17-36-3/h5-10,21,24-25H,2,11-20H2,1,4H3/t21-,25+/m1/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2R)-1-[cyclopropyl(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-[(2R)-1-[cyclopropyl(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 618.16 g/mol, XLogP of 5.13, 9 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-[(2R)-1-[cyclopropyl(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 165174220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).