2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[2-(dimethylamino)cyclopentyl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C₃₇H₃₉ClN₆O₃ — CID 171582439

About 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[2-(dimethylamino)cyclopentyl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[2-(dimethylamino)cyclopentyl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 171582439) has the molecular formula C₃₇H₃₉ClN₆O₃ and a molecular weight of 651.21 g/mol. Its IUPAC name is 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[2-(dimethylamino)cyclopentyl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[2-(dimethylamino)cyclopentyl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 171582439
• Molecular Formula: C₃₇H₃₉ClN₆O₃
• Molecular Weight: 651.21 g/mol
• Exact Mass: 650.28
• IUPAC Name: 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[2-(dimethylamino)cyclopentyl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC3CCCC3N(C)C)nc3cc(-c4cccc5cccc(Cl)c45)c4c(c23)OCCC4)C[C@@H]1CC#N
• InChI: InChI=1S/C37H39ClN6O3/c1-4-32(45)44-19-18-43(22-24(44)16-17-39)36-34-29(40-37(41-36)47-31-15-7-14-30(31)42(2)3)21-27(26-12-8-20-46-35(26)34)25-11-5-9-23-10-6-13-28(38)33(23)25/h4-6,9-11,13,21,24,30-31H,1,7-8,12,14-16,18-20,22H2,2-3H3/t24-,30?,31?/m0/s1
• InChIKey: CDCGERVMCAMXMD-BXMMRICASA-N
• XLogP: 6.41
• TPSA: 94.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.21
LogP ≤ 5	6.41
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-[2-(dimethylamino)cyclopentyl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[2-(dimethylamino)cyclopentyl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 171582439) is 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[2-(dimethylamino)cyclopentyl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[2-(dimethylamino)cyclopentyl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[2-(dimethylamino)cyclopentyl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC3CCCC3N(C)C)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-[2-(dimethylamino)cyclopentyl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is CDCGERVMCAMXMD-BXMMRICASA-N. The full InChI is InChI=1S/C37H39ClN6O3/c1-4-32(45)44-19-18-43(22-24(44)16-17-39)36-34-29(40-37(41-36)47-31-15-7-14-30(31)42(2)3)21-27(26-12-8-20-46-35(26)34)25-11-5-9-23-10-6-13-28(38)33(23)25/h4-6,9-11,13,21,24,30-31H,1,7-8,12,14-16,18-20,22H2,2-3H3/t24-,30?,31?/m0/s1.

What are the key properties of 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[2-(dimethylamino)cyclopentyl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[2-(dimethylamino)cyclopentyl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 651.21 g/mol, XLogP of 6.41, 7 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-[2-(dimethylamino)cyclopentyl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171582439 — identifiers, structure, computed properties (public domain)

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