4-[4-[2-(3-methoxypropylamino)ethyl]phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile

C28H33N5O3 — CID 167428836

IUPAC4-[4-[2-(3-methoxypropylamino)ethyl]phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
SMILESCOCCCNCCc1ccc(-c2ccc(C#N)cc2Oc2cc(N3CCOCC3)nc(C)n2)cc1
InChIInChI=1S/C28H33N5O3/c1-21-31-27(33-13-16-35-17-14-33)19-28(32-21)36-26-18-23(20-29)6-9-25(26)24-7-4-22(5-8-24)10-12-30-11-3-15-34-2/h4-9,18-19,30H,3,10-17H2,1-2H3
InChIKeyOBSNCEIFCLAKBJ-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.12
Rot. Bonds11

About 4-[4-[2-(3-methoxypropylamino)ethyl]phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile

4-[4-[2-(3-methoxypropylamino)ethyl]phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile (PubChem CID 167428836) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 4-[4-[2-(3-methoxypropylamino)ethyl]phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name4-[4-[2-(3-methoxypropylamino)ethyl]phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
PubChem CID167428836
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name4-[4-[2-(3-methoxypropylamino)ethyl]phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
SMILESCOCCCNCCc1ccc(-c2ccc(C#N)cc2Oc2cc(N3CCOCC3)nc(C)n2)cc1
InChIInChI=1S/C28H33N5O3/c1-21-31-27(33-13-16-35-17-14-33)19-28(32-21)36-26-18-23(20-29)6-9-25(26)24-7-4-22(5-8-24)10-12-30-11-3-15-34-2/h4-9,18-19,30H,3,10-17H2,1-2H3
InChIKeyOBSNCEIFCLAKBJ-UHFFFAOYSA-N
XLogP4.12
TPSA92.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[2-(3-methoxypropylamino)ethyl]phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(1-amino-2-hydroxypropan-2-yl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429231
4-[4-(2-amino-1-hydroxyethyl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429138
tert-butyl N-[2-[4-[4-cyano-2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]phenyl]ethyl]carbamate
CID 156891578
4-[2-(2-amino-1-hydroxyethyl)-1,3-thiazol-4-yl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429981
4-[5-(1-aminoethyl)pyrimidin-2-yl]-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzonitrile
CID 175405974
4-[2-(2-methoxyethylamino)ethyl]benzonitrile
CID 64867913
4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[2-methyl-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]oxybenzonitrile
CID 167429357
N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-6-morpholin-4-ylpyrimidin-4-amine
CID 112869875
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile
CID 156891645
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-morpholin-4-ylpyridine-3-carbonitrile
CID 53369726
2-methyl-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90491617
2-(2-fluorophenoxy)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]acetamide
CID 90491762

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-methoxypropylamino)ethyl]phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile?
The IUPAC name of 4-[4-[2-(3-methoxypropylamino)ethyl]phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile (CID 167428836) is 4-[4-[2-(3-methoxypropylamino)ethyl]phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile.
What is the SMILES notation for 4-[4-[2-(3-methoxypropylamino)ethyl]phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile?
The canonical SMILES for 4-[4-[2-(3-methoxypropylamino)ethyl]phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile is COCCCNCCc1ccc(-c2ccc(C#N)cc2Oc2cc(N3CCOCC3)nc(C)n2)cc1.
What is the InChIKey of 4-[4-[2-(3-methoxypropylamino)ethyl]phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile?
The InChIKey is OBSNCEIFCLAKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-21-31-27(33-13-16-35-17-14-33)19-28(32-21)36-26-18-23(20-29)6-9-25(26)24-7-4-22(5-8-24)10-12-30-11-3-15-34-2/h4-9,18-19,30H,3,10-17H2,1-2H3.
What are the key properties of 4-[4-[2-(3-methoxypropylamino)ethyl]phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile?
4-[4-[2-(3-methoxypropylamino)ethyl]phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile has a molecular weight of 487.60 g/mol, XLogP of 4.12, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3-methoxypropylamino)ethyl]phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile is sourced from PubChem (CID 167428836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).