2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[3-(cyanomethyl)-3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C36H32ClFN8O2 — CID 171582389

IUPAC2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[3-(cyanomethyl)-3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(N3CC(CC#N)(N(C)C)C3)nc3cc(-c4cccc5cccc(Cl)c45)c4ccoc4c23)C[C@@H]1CC#N
InChIInChI=1S/C36H32ClFN8O2/c1-22(38)34(47)46-16-15-44(19-24(46)10-13-39)33-31-29(41-35(42-33)45-20-36(21-45,12-14-40)43(2)3)18-27(26-11-17-48-32(26)31)25-8-4-6-23-7-5-9-28(37)30(23)25/h4-9,11,17-18,24H,1,10,12,15-16,19-21H2,2-3H3/t24-/m0/s1
InChIKeyQUIZJRJTULRRPK-DEOSSOPVSA-N
MW663.16 g/mol
LogP6.30
Rot. Bonds7

About 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[3-(cyanomethyl)-3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[3-(cyanomethyl)-3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 171582389) has the molecular formula C36H32ClFN8O2 and a molecular weight of 663.16 g/mol. Its IUPAC name is 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[3-(cyanomethyl)-3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[3-(cyanomethyl)-3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID171582389
Molecular FormulaC36H32ClFN8O2
Molecular Weight663.16 g/mol
Exact Mass662.23
IUPAC Name2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[3-(cyanomethyl)-3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(N3CC(CC#N)(N(C)C)C3)nc3cc(-c4cccc5cccc(Cl)c45)c4ccoc4c23)C[C@@H]1CC#N
InChIInChI=1S/C36H32ClFN8O2/c1-22(38)34(47)46-16-15-44(19-24(46)10-13-39)33-31-29(41-35(42-33)45-20-36(21-45,12-14-40)43(2)3)18-27(26-11-17-48-32(26)31)25-8-4-6-23-7-5-9-28(37)30(23)25/h4-9,11,17-18,24H,1,10,12,15-16,19-21H2,2-3H3/t24-/m0/s1
InChIKeyQUIZJRJTULRRPK-DEOSSOPVSA-N
XLogP6.30
TPSA116.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.16
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[3-(cyanomethyl)-3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[3-(cyanomethyl)-3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 171582389) is 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[3-(cyanomethyl)-3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[3-(cyanomethyl)-3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[3-(cyanomethyl)-3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(N3CC(CC#N)(N(C)C)C3)nc3cc(-c4cccc5cccc(Cl)c45)c4ccoc4c23)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[3-(cyanomethyl)-3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is QUIZJRJTULRRPK-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H32ClFN8O2/c1-22(38)34(47)46-16-15-44(19-24(46)10-13-39)33-31-29(41-35(42-33)45-20-36(21-45,12-14-40)43(2)3)18-27(26-11-17-48-32(26)31)25-8-4-6-23-7-5-9-28(37)30(23)25/h4-9,11,17-18,24H,1,10,12,15-16,19-21H2,2-3H3/t24-/m0/s1.
What are the key properties of 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[3-(cyanomethyl)-3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[3-(cyanomethyl)-3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 663.16 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[3-(cyanomethyl)-3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).