2-[4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenoxy]benzonitrile

C29H29N5O4 — CID 175809881

IUPAC2-[4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenoxy]benzonitrile
SMILESCOc1cc2ncnc(Nc3ccc(Oc4ccccc4C#N)cc3)c2cc1OCCCN1CCOCC1
InChIInChI=1S/C29H29N5O4/c1-35-27-18-25-24(17-28(27)37-14-4-11-34-12-15-36-16-13-34)29(32-20-31-25)33-22-7-9-23(10-8-22)38-26-6-3-2-5-21(26)19-30/h2-3,5-10,17-18,20H,4,11-16H2,1H3,(H,31,32,33)
InChIKeyHCSYUVYVLNBFMW-UHFFFAOYSA-N
MW511.58 g/mol
LogP5.15
Rot. Bonds10

About 2-[4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenoxy]benzonitrile

2-[4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenoxy]benzonitrile (PubChem CID 175809881) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is 2-[4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenoxy]benzonitrile.

Molecular Properties

Compound Name2-[4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenoxy]benzonitrile
PubChem CID175809881
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC Name2-[4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenoxy]benzonitrile
SMILESCOc1cc2ncnc(Nc3ccc(Oc4ccccc4C#N)cc3)c2cc1OCCCN1CCOCC1
InChIInChI=1S/C29H29N5O4/c1-35-27-18-25-24(17-28(27)37-14-4-11-34-12-15-36-16-13-34)29(32-20-31-25)33-22-7-9-23(10-8-22)38-26-6-3-2-5-21(26)19-30/h2-3,5-10,17-18,20H,4,11-16H2,1H3,(H,31,32,33)
InChIKeyHCSYUVYVLNBFMW-UHFFFAOYSA-N
XLogP5.15
TPSA101.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenoxy]benzonitrile with MolForge

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Related Compounds

6-methoxy-N-(2-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330171
3-methoxy-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide
CID 66550689
N-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71614729
N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 141309114
7-methoxy-6-(3-morpholin-4-ylpropoxy)-N-pyridin-3-ylquinazolin-4-amine
CID 151014604
N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide
CID 71471023
7-methoxy-N-(3-methyl-4-phosphanylphenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 170088513
N-(1H-indol-6-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 22030892
7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
CID 21035063
7-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;sulfuric acid
CID 85149631
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
6-methoxy-N-(5-methyl-2-pyridinyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 142051918

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenoxy]benzonitrile?
The IUPAC name of 2-[4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenoxy]benzonitrile (CID 175809881) is 2-[4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenoxy]benzonitrile.
What is the SMILES notation for 2-[4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenoxy]benzonitrile?
The canonical SMILES for 2-[4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenoxy]benzonitrile is COc1cc2ncnc(Nc3ccc(Oc4ccccc4C#N)cc3)c2cc1OCCCN1CCOCC1.
What is the InChIKey of 2-[4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenoxy]benzonitrile?
The InChIKey is HCSYUVYVLNBFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-35-27-18-25-24(17-28(27)37-14-4-11-34-12-15-36-16-13-34)29(32-20-31-25)33-22-7-9-23(10-8-22)38-26-6-3-2-5-21(26)19-30/h2-3,5-10,17-18,20H,4,11-16H2,1H3,(H,31,32,33).
What are the key properties of 2-[4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenoxy]benzonitrile?
2-[4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenoxy]benzonitrile has a molecular weight of 511.58 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenoxy]benzonitrile is sourced from PubChem (CID 175809881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).