2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)piperidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C37H39ClFN7O2 — CID 171582242

About 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)piperidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)piperidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 171582242) has the molecular formula C37H39ClFN7O2 and a molecular weight of 668.22 g/mol. Its IUPAC name is 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)piperidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)piperidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 171582242
• Molecular Formula: C37H39ClFN7O2
• Molecular Weight: 668.22 g/mol
• Exact Mass: 667.28
• IUPAC Name: 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)piperidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(N3CCCC(N(C)C)C3)nc3cc(-c4cccc5cccc(Cl)c45)c4c(c23)OCCC4)C[C@@H]1CC#N
• InChI: InChI=1S/C37H39ClFN7O2/c1-23(39)36(47)46-18-17-44(22-26(46)14-15-40)35-33-31(41-37(42-35)45-16-6-10-25(21-45)43(2)3)20-29(28-12-7-19-48-34(28)33)27-11-4-8-24-9-5-13-30(38)32(24)27/h4-5,8-9,11,13,20,25-26H,1,6-7,10,12,14,16-19,21-22H2,2-3H3/t25?,26-/m0/s1
• InChIKey: ICVQSSSUXGYKKU-AMVUTOCUSA-N
• XLogP: 6.37
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.22
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)piperidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)piperidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 171582242) is 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)piperidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)piperidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)piperidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(N3CCCC(N(C)C)C3)nc3cc(-c4cccc5cccc(Cl)c45)c4c(c23)OCCC4)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)piperidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is ICVQSSSUXGYKKU-AMVUTOCUSA-N. The full InChI is InChI=1S/C37H39ClFN7O2/c1-23(39)36(47)46-18-17-44(22-26(46)14-15-40)35-33-31(41-37(42-35)45-16-6-10-25(21-45)43(2)3)20-29(28-12-7-19-48-34(28)33)27-11-4-8-24-9-5-13-30(38)32(24)27/h4-5,8-9,11,13,20,25-26H,1,6-7,10,12,14,16-19,21-22H2,2-3H3/t25?,26-/m0/s1.

What are the key properties of 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)piperidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)piperidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 668.22 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)piperidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).