5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile

C30H24ClN5O3 — CID 156771151

IUPAC5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(COc2cc(Oc3ncnc4c(-c5ccccc5)cccc34)c(Cl)cc2CNCCO)c1
InChIInChI=1S/C30H24ClN5O3/c31-26-12-23(17-33-9-10-37)27(38-18-21-11-20(14-32)15-34-16-21)13-28(26)39-30-25-8-4-7-24(29(25)35-19-36-30)22-5-2-1-3-6-22/h1-8,11-13,15-16,19,33,37H,9-10,17-18H2
InChIKeyZPBKQDAKNAMIGC-UHFFFAOYSA-N
MW538.01 g/mol
LogP5.67
Rot. Bonds10

About 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 156771151) has the molecular formula C30H24ClN5O3 and a molecular weight of 538.01 g/mol. Its IUPAC name is 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile
PubChem CID156771151
Molecular FormulaC30H24ClN5O3
Molecular Weight538.01 g/mol
Exact Mass537.16
IUPAC Name5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(COc2cc(Oc3ncnc4c(-c5ccccc5)cccc34)c(Cl)cc2CNCCO)c1
InChIInChI=1S/C30H24ClN5O3/c31-26-12-23(17-33-9-10-37)27(38-18-21-11-20(14-32)15-34-16-21)13-28(26)39-30-25-8-4-7-24(29(25)35-19-36-30)22-5-2-1-3-6-22/h1-8,11-13,15-16,19,33,37H,9-10,17-18H2
InChIKeyZPBKQDAKNAMIGC-UHFFFAOYSA-N
XLogP5.67
TPSA113.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.01
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile (CID 156771151) is 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(Oc3ncnc4c(-c5ccccc5)cccc34)c(Cl)cc2CNCCO)c1.
What is the InChIKey of 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is ZPBKQDAKNAMIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN5O3/c31-26-12-23(17-33-9-10-37)27(38-18-21-11-20(14-32)15-34-16-21)13-28(26)39-30-25-8-4-7-24(29(25)35-19-36-30)22-5-2-1-3-6-22/h1-8,11-13,15-16,19,33,37H,9-10,17-18H2.
What are the key properties of 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 538.01 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 156771151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).