6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(2-fluorophenyl)boronic acid;6-[2-[[2-(2-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile

C44H36BClF2N12O2 — CID 158227966

IUPAC6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(2-fluorophenyl)boronic acid;6-[2-[[2-(2-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNc2nc(-c3ccccc3F)nc3ccccc23)nc1.N#Cc1ccc(NCCNc2nc(Cl)nc3ccccc23)nc1.OB(O)c1ccccc1F
InChIInChI=1S/C22H17FN6.C16H13ClN6.C6H6BFO2/c23-18-7-3-1-5-16(18)22-28-19-8-4-2-6-17(19)21(29-22)26-12-11-25-20-10-9-15(13-24)14-27-20;17-16-22-13-4-2-1-3-12(13)15(23-16)20-8-7-19-14-6-5-11(9-18)10-21-14;8-6-4-2-1-3-5(6)7(9)10/h1-10,14H,11-12H2,(H,25,27)(H,26,28,29);1-6,10H,7-8H2,(H,19,21)(H,20,22,23);1-4,9-10H
InChIKeyGEAOGMHYJZAOAK-UHFFFAOYSA-N
MW849.12 g/mol
LogP6.81
Rot. Bonds12

About 6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(2-fluorophenyl)boronic acid;6-[2-[[2-(2-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile

6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(2-fluorophenyl)boronic acid;6-[2-[[2-(2-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 158227966) has the molecular formula C44H36BClF2N12O2 and a molecular weight of 849.12 g/mol. Its IUPAC name is 6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(2-fluorophenyl)boronic acid;6-[2-[[2-(2-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(2-fluorophenyl)boronic acid;6-[2-[[2-(2-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
PubChem CID158227966
Molecular FormulaC44H36BClF2N12O2
Molecular Weight849.12 g/mol
Exact Mass848.28
IUPAC Name6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(2-fluorophenyl)boronic acid;6-[2-[[2-(2-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNc2nc(-c3ccccc3F)nc3ccccc23)nc1.N#Cc1ccc(NCCNc2nc(Cl)nc3ccccc23)nc1.OB(O)c1ccccc1F
InChIInChI=1S/C22H17FN6.C16H13ClN6.C6H6BFO2/c23-18-7-3-1-5-16(18)22-28-19-8-4-2-6-17(19)21(29-22)26-12-11-25-20-10-9-15(13-24)14-27-20;17-16-22-13-4-2-1-3-12(13)15(23-16)20-8-7-19-14-6-5-11(9-18)10-21-14;8-6-4-2-1-3-5(6)7(9)10/h1-10,14H,11-12H2,(H,25,27)(H,26,28,29);1-6,10H,7-8H2,(H,19,21)(H,20,22,23);1-4,9-10H
InChIKeyGEAOGMHYJZAOAK-UHFFFAOYSA-N
XLogP6.81
TPSA213.50 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500849.12
LogP ≤ 56.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(2-fluorophenyl)boronic acid;6-[2-[[2-(2-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile with MolForge

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Related Compounds

N-(6-{6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-ylamino}hexyl)-6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-amine
CID 23644778
N-(7-{6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-ylamino}heptyl)-6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-amine
CID 23644779
N-(8-{6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-ylamino}octyl)-6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-amine
CID 23644780
N-(3,4-difluorophenyl)-2-pyridin-4-ylquinazolin-4-amine
CID 921541
N-benzyl-7-fluoro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride
CID 19392183
2-(6-methylpyridin-2-yl)-N-(2-methylpyridin-4-yl)quinazolin-4-amine
CID 45269578
5-(Trifluoromethyl)-6-(8-(5-(trifluoromethyl)pyridin-2-ylamino)pyrido[2,3-b]pyrazin-3-yl)nicotinonitrile
CID 49863890
4-Amino-6-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 49871864
4-Amino-6-[1-[4-(dimethylamino)-6-fluoro-3-pyridin-2-ylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 49872243
5-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)-2-pyrimidin-5-ylquinazolin-4-amine
CID 51030641
4-amino-6-[[(1S)-1-(6-fluoro-3,4-dipyridin-2-ylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 57330208
2-(1-(6-Amino-5-cyanopyrimidin-4-ylamino)ethyl)-6-fluoro-3-(pyridin-2-yl)quinoline-4-carbonitrile
CID 59634692

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(2-fluorophenyl)boronic acid;6-[2-[[2-(2-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(2-fluorophenyl)boronic acid;6-[2-[[2-(2-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 158227966) is 6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(2-fluorophenyl)boronic acid;6-[2-[[2-(2-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(2-fluorophenyl)boronic acid;6-[2-[[2-(2-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(2-fluorophenyl)boronic acid;6-[2-[[2-(2-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is N#Cc1ccc(NCCNc2nc(-c3ccccc3F)nc3ccccc23)nc1.N#Cc1ccc(NCCNc2nc(Cl)nc3ccccc23)nc1.OB(O)c1ccccc1F.
What is the InChIKey of 6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(2-fluorophenyl)boronic acid;6-[2-[[2-(2-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The InChIKey is GEAOGMHYJZAOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6.C16H13ClN6.C6H6BFO2/c23-18-7-3-1-5-16(18)22-28-19-8-4-2-6-17(19)21(29-22)26-12-11-25-20-10-9-15(13-24)14-27-20;17-16-22-13-4-2-1-3-12(13)15(23-16)20-8-7-19-14-6-5-11(9-18)10-21-14;8-6-4-2-1-3-5(6)7(9)10/h1-10,14H,11-12H2,(H,25,27)(H,26,28,29);1-6,10H,7-8H2,(H,19,21)(H,20,22,23);1-4,9-10H.
What are the key properties of 6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(2-fluorophenyl)boronic acid;6-[2-[[2-(2-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(2-fluorophenyl)boronic acid;6-[2-[[2-(2-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 849.12 g/mol, XLogP of 6.81, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(2-fluorophenyl)boronic acid;6-[2-[[2-(2-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 158227966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).