2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C35H39ClFN7O3 — CID 165173584

About 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 165173584) has the molecular formula C35H39ClFN7O3 and a molecular weight of 660.19 g/mol. Its IUPAC name is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 165173584
• Molecular Formula: C35H39ClFN7O3
• Molecular Weight: 660.19 g/mol
• Exact Mass: 659.28
• IUPAC Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3(CN(C)C4CC4)COC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N
• InChI: InChI=1S/C35H39ClFN7O3/c1-23(37)33(45)44-16-15-43(17-26(44)11-13-38)32-27-12-14-42(30-8-4-6-24-5-3-7-28(36)31(24)30)18-29(27)39-34(40-32)47-22-35(20-46-21-35)19-41(2)25-9-10-25/h3-8,25-26H,1,9-12,14-22H2,2H3
• InChIKey: JFEFHBQOTPUUMZ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.19
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 165173584) is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC3(CN(C)C4CC4)COC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N.

What is the InChIKey of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is JFEFHBQOTPUUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClFN7O3/c1-23(37)33(45)44-16-15-43(17-26(44)11-13-38)32-27-12-14-42(30-8-4-6-24-5-3-7-28(36)31(24)30)18-29(27)39-34(40-32)47-22-35(20-46-21-35)19-41(2)25-9-10-25/h3-8,25-26H,1,9-12,14-22H2,2H3.

What are the key properties of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 660.19 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 165173584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).