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

C26H25N5O2 — CID 159421591

IUPACN-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
SMILESN#Cc1cc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)ccc1NC(=O)C1CC1
InChIInChI=1S/C26H25N5O2/c27-17-21-16-20(5-8-23(21)30-26(32)19-3-4-19)24-9-10-28-25(29-24)15-18-1-6-22(7-2-18)31-11-13-33-14-12-31/h1-2,5-10,16,19H,3-4,11-15H2,(H,30,32)
InChIKeyLPVIHTAPPQQDLT-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.79
Rot. Bonds6

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

N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide (PubChem CID 159421591) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
PubChem CID159421591
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC NameN-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
SMILESN#Cc1cc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)ccc1NC(=O)C1CC1
InChIInChI=1S/C26H25N5O2/c27-17-21-16-20(5-8-23(21)30-26(32)19-3-4-19)24-9-10-28-25(29-24)15-18-1-6-22(7-2-18)31-11-13-33-14-12-31/h1-2,5-10,16,19H,3-4,11-15H2,(H,30,32)
InChIKeyLPVIHTAPPQQDLT-UHFFFAOYSA-N
XLogP3.79
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide
CID 149142313
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-[[6-(hydroxymethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 160740367
2-cyclohexylsulfanyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 159444199
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
2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 159645836
N-[2-cyano-4-[2-[[3-(2-hydroxyethylsulfinamoylmethyl)phenyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide;hydrate
CID 159151870
N-[2-cyano-4-[2-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]-2-methylpropanamide
CID 162226109
2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 157485501
N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51357563

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide (CID 159421591) is N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide is N#Cc1cc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)ccc1NC(=O)C1CC1.
What is the InChIKey of N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide?
The InChIKey is LPVIHTAPPQQDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c27-17-21-16-20(5-8-23(21)30-26(32)19-3-4-19)24-9-10-28-25(29-24)15-18-1-6-22(7-2-18)31-11-13-33-14-12-31/h1-2,5-10,16,19H,3-4,11-15H2,(H,30,32).
What are the key properties of N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide?
N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide has a molecular weight of 439.52 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]cyclopropanecarboxamide is sourced from PubChem (CID 159421591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).