2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C32H35ClFN7O3 — CID 163805749

About 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 163805749) has the molecular formula C32H35ClFN7O3 and a molecular weight of 620.13 g/mol. Its IUPAC name is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 163805749
• Molecular Formula: C32H35ClFN7O3
• Molecular Weight: 620.13 g/mol
• Exact Mass: 619.25
• IUPAC Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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(O[C@@H]3COC[C@H]3N(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N
• InChI: InChI=1S/C32H35ClFN7O3/c1-20(34)31(42)41-15-14-40(16-22(41)10-12-35)30-23-11-13-39(26-9-5-7-21-6-4-8-24(33)29(21)26)17-25(23)36-32(37-30)44-28-19-43-18-27(28)38(2)3/h4-9,22,27-28H,1,10-11,13-19H2,2-3H3/t22?,27-,28-/m1/s1
• InChIKey: NIWOIGYZUDPNGL-KREQFDAOSA-N
• XLogP: 3.97
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.13
LogP ≤ 5	3.97
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-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 163805749) is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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(O[C@@H]3COC[C@H]3N(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N.

What is the InChIKey of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is NIWOIGYZUDPNGL-KREQFDAOSA-N. The full InChI is InChI=1S/C32H35ClFN7O3/c1-20(34)31(42)41-15-14-40(16-22(41)10-12-35)30-23-11-13-39(26-9-5-7-21-6-4-8-24(33)29(21)26)17-25(23)36-32(37-30)44-28-19-43-18-27(28)38(2)3/h4-9,22,27-28H,1,10-11,13-19H2,2-3H3/t22?,27-,28-/m1/s1.

What are the key properties of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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 620.13 g/mol, XLogP of 3.97, 7 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-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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 163805749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).