N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide

C27H28N6O3 — CID 149142313

IUPACN-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide
SMILESN#Cc1cc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)ccc1NC(=O)N1CCOCC1
InChIInChI=1S/C27H28N6O3/c28-19-22-18-21(3-6-24(22)31-27(34)33-11-15-36-16-12-33)25-7-8-29-26(30-25)17-20-1-4-23(5-2-20)32-9-13-35-14-10-32/h1-8,18H,9-17H2,(H,31,34)
InChIKeyRIGXWDBFRMCLLJ-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.31
Rot. Bonds5

About N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide

N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide (PubChem CID 149142313) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide
PubChem CID149142313
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC NameN-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide
SMILESN#Cc1cc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)ccc1NC(=O)N1CCOCC1
InChIInChI=1S/C27H28N6O3/c28-19-22-18-21(3-6-24(22)31-27(34)33-11-15-36-16-12-33)25-7-8-29-26(30-25)17-20-1-4-23(5-2-20)32-9-13-35-14-10-32/h1-8,18H,9-17H2,(H,31,34)
InChIKeyRIGXWDBFRMCLLJ-UHFFFAOYSA-N
XLogP3.31
TPSA103.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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
N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 159421591
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-ylanilino)pyrimidin-4-yl]phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51357563
4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile
CID 157074303
5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile
CID 149471517
N-[2-cyano-4-[2-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]-2-methylpropanamide
CID 162226109
2-cyclohexylsulfanyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 159444199
2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 159645836
2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 157485501
3-chloro-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 146915900
N-[2-cyano-4-[2-[[6-(hydroxymethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 160740367

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide?
The IUPAC name of N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide (CID 149142313) is N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide?
The canonical SMILES for N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide is N#Cc1cc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)ccc1NC(=O)N1CCOCC1.
What is the InChIKey of N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide?
The InChIKey is RIGXWDBFRMCLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c28-19-22-18-21(3-6-24(22)31-27(34)33-11-15-36-16-12-33)25-7-8-29-26(30-25)17-20-1-4-23(5-2-20)32-9-13-35-14-10-32/h1-8,18H,9-17H2,(H,31,34).
What are the key properties of N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide?
N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 3.31, 5 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-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 149142313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).