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

C35H34ClFN6O3 — CID 171582180

IUPAC2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[(3R)-1-methylpyrrolidin-3-yl]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(O[C@@H]3CCN(C)C3)nc3cc(-c4cccc5cccc(Cl)c45)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C35H34ClFN6O3/c1-21(37)34(44)43-16-15-42(19-23(43)11-13-38)33-31-29(39-35(40-33)46-24-12-14-41(2)20-24)18-27(26-9-5-17-45-32(26)31)25-8-3-6-22-7-4-10-28(36)30(22)25/h3-4,6-8,10,18,23-24H,1,5,9,11-12,14-17,19-20H2,2H3/t23-,24+/m0/s1
InChIKeyHBLDDUGIRJBWDQ-BJKOFHAPSA-N
MW641.15 g/mol
LogP5.93
Rot. Bonds6

About 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[(3R)-1-methylpyrrolidin-3-yl]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-[(3R)-1-methylpyrrolidin-3-yl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 171582180) has the molecular formula C35H34ClFN6O3 and a molecular weight of 641.15 g/mol. Its IUPAC name is 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[(3R)-1-methylpyrrolidin-3-yl]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-[(3R)-1-methylpyrrolidin-3-yl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID171582180
Molecular FormulaC35H34ClFN6O3
Molecular Weight641.15 g/mol
Exact Mass640.24
IUPAC Name2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[(3R)-1-methylpyrrolidin-3-yl]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(O[C@@H]3CCN(C)C3)nc3cc(-c4cccc5cccc(Cl)c45)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C35H34ClFN6O3/c1-21(37)34(44)43-16-15-42(19-23(43)11-13-38)33-31-29(39-35(40-33)46-24-12-14-41(2)20-24)18-27(26-9-5-17-45-32(26)31)25-8-3-6-22-7-4-10-28(36)30(22)25/h3-4,6-8,10,18,23-24H,1,5,9,11-12,14-17,19-20H2,2H3/t23-,24+/m0/s1
InChIKeyHBLDDUGIRJBWDQ-BJKOFHAPSA-N
XLogP5.93
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.15
LogP ≤ 55.93
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-[(3R)-1-methylpyrrolidin-3-yl]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-[(3R)-1-methylpyrrolidin-3-yl]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-[(3R)-1-methylpyrrolidin-3-yl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 171582180) is 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[(3R)-1-methylpyrrolidin-3-yl]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-[(3R)-1-methylpyrrolidin-3-yl]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-[(3R)-1-methylpyrrolidin-3-yl]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(O[C@@H]3CCN(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-[(3R)-1-methylpyrrolidin-3-yl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is HBLDDUGIRJBWDQ-BJKOFHAPSA-N. The full InChI is InChI=1S/C35H34ClFN6O3/c1-21(37)34(44)43-16-15-42(19-23(43)11-13-38)33-31-29(39-35(40-33)46-24-12-14-41(2)20-24)18-27(26-9-5-17-45-32(26)31)25-8-3-6-22-7-4-10-28(36)30(22)25/h3-4,6-8,10,18,23-24H,1,5,9,11-12,14-17,19-20H2,2H3/t23-,24+/m0/s1.
What are the key properties of 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[(3R)-1-methylpyrrolidin-3-yl]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-[(3R)-1-methylpyrrolidin-3-yl]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 641.15 g/mol, XLogP of 5.93, 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-[(3R)-1-methylpyrrolidin-3-yl]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 171582180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).