N-[2-cyano-4-[2-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]-2-methylpropanamide

C29H33N5O3 — CID 162226109

IUPACN-[2-cyano-4-[2-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(-c2ccnc(Cc3ccc(OCCCN4CCOCC4)cc3)n2)cc1C#N
InChIInChI=1S/C29H33N5O3/c1-21(2)29(35)33-26-9-6-23(19-24(26)20-30)27-10-11-31-28(32-27)18-22-4-7-25(8-5-22)37-15-3-12-34-13-16-36-17-14-34/h4-11,19,21H,3,12-18H2,1-2H3,(H,33,35)
InChIKeyZUUBEINEBQMSQZ-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.30
Rot. Bonds10

About N-[2-cyano-4-[2-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]-2-methylpropanamide

N-[2-cyano-4-[2-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 162226109) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is N-[2-cyano-4-[2-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-cyano-4-[2-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID162226109
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC NameN-[2-cyano-4-[2-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(-c2ccnc(Cc3ccc(OCCCN4CCOCC4)cc3)n2)cc1C#N
InChIInChI=1S/C29H33N5O3/c1-21(2)29(35)33-26-9-6-23(19-24(26)20-30)27-10-11-31-28(32-27)18-22-4-7-25(8-5-22)37-15-3-12-34-13-16-36-17-14-34/h4-11,19,21H,3,12-18H2,1-2H3,(H,33,35)
InChIKeyZUUBEINEBQMSQZ-UHFFFAOYSA-N
XLogP4.30
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea
CID 159191974
5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(propan-2-ylamino)benzonitrile
CID 160572474
N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 159421591
2-methoxy-5-[2-[[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 157452609
2-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 159934983
5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile
CID 149471517
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 159872137
2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 157485501
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfinamide;hydrate
CID 159744578
N-[2-cyano-4-[2-[[6-(hydroxymethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 160740367
4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile
CID 157074303
5-[2-[[5-fluoro-6-(1-morpholin-4-ylethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159137789

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-[2-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[2-cyano-4-[2-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]-2-methylpropanamide (CID 162226109) is N-[2-cyano-4-[2-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-cyano-4-[2-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[2-cyano-4-[2-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(-c2ccnc(Cc3ccc(OCCCN4CCOCC4)cc3)n2)cc1C#N.
What is the InChIKey of N-[2-cyano-4-[2-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is ZUUBEINEBQMSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-21(2)29(35)33-26-9-6-23(19-24(26)20-30)27-10-11-31-28(32-27)18-22-4-7-25(8-5-22)37-15-3-12-34-13-16-36-17-14-34/h4-11,19,21H,3,12-18H2,1-2H3,(H,33,35).
What are the key properties of N-[2-cyano-4-[2-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]-2-methylpropanamide?
N-[2-cyano-4-[2-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 499.62 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-[2-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 162226109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).