N-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-cyclohexylbenzamide

C34H38N6O3 — CID 159575760

IUPACN-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-cyclohexylbenzamide
SMILESNc1nc(Cc2ccc(N3CCOCC3)cc2)nc(-c2cccc(NC(=O)c3ccc(C4CCCCC4)cc3)c2CO)n1
InChIInChI=1S/C34H38N6O3/c35-34-38-31(21-23-9-15-27(16-10-23)40-17-19-43-20-18-40)37-32(39-34)28-7-4-8-30(29(28)22-41)36-33(42)26-13-11-25(12-14-26)24-5-2-1-3-6-24/h4,7-16,24,41H,1-3,5-6,17-22H2,(H,36,42)(H2,35,37,38,39)
InChIKeyMIJOZQYGZVUHCS-UHFFFAOYSA-N
MW578.72 g/mol
LogP5.34
Rot. Bonds8

About N-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-cyclohexylbenzamide

N-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-cyclohexylbenzamide (PubChem CID 159575760) has the molecular formula C34H38N6O3 and a molecular weight of 578.72 g/mol. Its IUPAC name is N-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-cyclohexylbenzamide.

Molecular Properties

Compound NameN-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-cyclohexylbenzamide
PubChem CID159575760
Molecular FormulaC34H38N6O3
Molecular Weight578.72 g/mol
Exact Mass578.30
IUPAC NameN-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-cyclohexylbenzamide
SMILESNc1nc(Cc2ccc(N3CCOCC3)cc2)nc(-c2cccc(NC(=O)c3ccc(C4CCCCC4)cc3)c2CO)n1
InChIInChI=1S/C34H38N6O3/c35-34-38-31(21-23-9-15-27(16-10-23)40-17-19-43-20-18-40)37-32(39-34)28-7-4-8-30(29(28)22-41)36-33(42)26-13-11-25(12-14-26)24-5-2-1-3-6-24/h4,7-16,24,41H,1-3,5-6,17-22H2,(H,36,42)(H2,35,37,38,39)
InChIKeyMIJOZQYGZVUHCS-UHFFFAOYSA-N
XLogP5.34
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-amino-6-[[4-(morpholine-4-carbonyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
CID 162066683
N-[3-[4-amino-6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
CID 159571710
N-[3-[4-amino-6-[(4-sulfamoylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
CID 159618149
2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-5-tert-butyl-3H-isoindol-1-one
CID 158637954
2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 147888504
N-[3-[2-amino-6-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-4-cyclopropylbenzamide
CID 90008383
2-[3-[6-amino-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 159454132
N-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-morpholin-4-ylbenzamide
CID 121149343
N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]-4-morpholin-4-ylbenzamide
CID 72717788
2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid
CID 53325722
4-ethyl-N-(2-morpholin-4-ylphenyl)benzamide
CID 2677776
4-cyclohexyl-N-(2-hydroxy-3-morpholin-4-ylpropyl)benzamide
CID 110887236

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-cyclohexylbenzamide?
The IUPAC name of N-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-cyclohexylbenzamide (CID 159575760) is N-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-cyclohexylbenzamide.
What is the SMILES notation for N-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-cyclohexylbenzamide?
The canonical SMILES for N-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-cyclohexylbenzamide is Nc1nc(Cc2ccc(N3CCOCC3)cc2)nc(-c2cccc(NC(=O)c3ccc(C4CCCCC4)cc3)c2CO)n1.
What is the InChIKey of N-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-cyclohexylbenzamide?
The InChIKey is MIJOZQYGZVUHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O3/c35-34-38-31(21-23-9-15-27(16-10-23)40-17-19-43-20-18-40)37-32(39-34)28-7-4-8-30(29(28)22-41)36-33(42)26-13-11-25(12-14-26)24-5-2-1-3-6-24/h4,7-16,24,41H,1-3,5-6,17-22H2,(H,36,42)(H2,35,37,38,39).
What are the key properties of N-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-cyclohexylbenzamide?
N-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-cyclohexylbenzamide has a molecular weight of 578.72 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-cyclohexylbenzamide is sourced from PubChem (CID 159575760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).