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-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C37H38ClFN6O3 — CID 171582170

IUPAC2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[2-(dimethylamino)cyclopentyl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC3CCCC3N(C)C)nc3cc(-c4cccc5cccc(Cl)c45)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C37H38ClFN6O3/c1-22(39)36(46)45-18-17-44(21-24(45)15-16-40)35-33-29(41-37(42-35)48-31-14-6-13-30(31)43(2)3)20-27(26-11-7-19-47-34(26)33)25-10-4-8-23-9-5-12-28(38)32(23)25/h4-5,8-10,12,20,24,30-31H,1,6-7,11,13-15,17-19,21H2,2-3H3/t24-,30?,31?/m0/s1
InChIKeyLLFMMKKAGSXACH-BXMMRICASA-N
MW669.20 g/mol
LogP6.70
Rot. Bonds7

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-(2-fluoroprop-2-enoyl)piperazin-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-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 171582170) has the molecular formula C37H38ClFN6O3 and a molecular weight of 669.20 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-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[2-(dimethylamino)cyclopentyl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID171582170
Molecular FormulaC37H38ClFN6O3
Molecular Weight669.20 g/mol
Exact Mass668.27
IUPAC Name2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[2-(dimethylamino)cyclopentyl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC3CCCC3N(C)C)nc3cc(-c4cccc5cccc(Cl)c45)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C37H38ClFN6O3/c1-22(39)36(46)45-18-17-44(21-24(45)15-16-40)35-33-29(41-37(42-35)48-31-14-6-13-30(31)43(2)3)20-27(26-11-7-19-47-34(26)33)25-10-4-8-23-9-5-12-28(38)32(23)25/h4-5,8-10,12,20,24,30-31H,1,6-7,11,13-15,17-19,21H2,2-3H3/t24-,30?,31?/m0/s1
InChIKeyLLFMMKKAGSXACH-BXMMRICASA-N
XLogP6.70
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.20
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile with MolForge

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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-(2-fluoroprop-2-enoyl)piperazin-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-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 171582170) 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-(2-fluoroprop-2-enoyl)piperazin-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-(2-fluoroprop-2-enoyl)piperazin-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-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=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-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is LLFMMKKAGSXACH-BXMMRICASA-N. The full InChI is InChI=1S/C37H38ClFN6O3/c1-22(39)36(46)45-18-17-44(21-24(45)15-16-40)35-33-29(41-37(42-35)48-31-14-6-13-30(31)43(2)3)20-27(26-11-7-19-47-34(26)33)25-10-4-8-23-9-5-12-28(38)32(23)25/h4-5,8-10,12,20,24,30-31H,1,6-7,11,13-15,17-19,21H2,2-3H3/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-(2-fluoroprop-2-enoyl)piperazin-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-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 669.20 g/mol, XLogP of 6.70, 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-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).