N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide

C31H34N6O4 — CID 91549963

IUPACN-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide
SMILESCOc1c(N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(N(c2ccncn2)N2CCOCC2)c2ccccc12
InChIInChI=1S/C31H34N6O4/c1-31(2,3)20-17-24(32)29(40-4)25(18-20)35-30(39)28(38)23-9-10-26(22-8-6-5-7-21(22)23)37(27-11-12-33-19-34-27)36-13-15-41-16-14-36/h5-12,17-19H,13-16,32H2,1-4H3,(H,35,39)
InChIKeyDLYRZAWREGLUAF-UHFFFAOYSA-N
MW554.65 g/mol
LogP4.72
Rot. Bonds7

About N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide

N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide (PubChem CID 91549963) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide
PubChem CID91549963
Molecular FormulaC31H34N6O4
Molecular Weight554.65 g/mol
Exact Mass554.26
IUPAC NameN-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide
SMILESCOc1c(N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(N(c2ccncn2)N2CCOCC2)c2ccccc12
InChIInChI=1S/C31H34N6O4/c1-31(2,3)20-17-24(32)29(40-4)25(18-20)35-30(39)28(38)23-9-10-26(22-8-6-5-7-21(22)23)37(27-11-12-33-19-34-27)36-13-15-41-16-14-36/h5-12,17-19H,13-16,32H2,1-4H3,(H,35,39)
InChIKeyDLYRZAWREGLUAF-UHFFFAOYSA-N
XLogP4.72
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]-N-pyridin-2-ylbenzamide
CID 52934942
N-[5-tert-butyl-3-(imidazole-1-carbonyl)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 67091315
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyrimidin-4-ylamino)naphthalen-1-yl]acetamide
CID 11854236
N-[5-tert-butyl-2-methoxy-3-(2H-tetrazol-5-yl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 24966817
2-[[5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]phenyl]sulfamoyl]acetic acid
CID 127033751
N-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 67091351
N-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethylsulfonylamino)-5-tert-butyl-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide chloride
CID 127034025
N-[5-tert-butyl-2-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 24965755
N-[3-[[amino-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoyl]amino]-5-tert-butyl-2-methoxyphenyl]acetamide
CID 142862713
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-(4-methoxynaphthalen-1-yl)-2-oxoacetamide
CID 16733917
2-(5-tert-butyl-2-methoxy-3-nitrophenyl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 57418855
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]acetamide
CID 173045473

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide?
The IUPAC name of N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide (CID 91549963) is N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide is COc1c(N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(N(c2ccncn2)N2CCOCC2)c2ccccc12.
What is the InChIKey of N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide?
The InChIKey is DLYRZAWREGLUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-31(2,3)20-17-24(32)29(40-4)25(18-20)35-30(39)28(38)23-9-10-26(22-8-6-5-7-21(22)23)37(27-11-12-33-19-34-27)36-13-15-41-16-14-36/h5-12,17-19H,13-16,32H2,1-4H3,(H,35,39).
What are the key properties of N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide?
N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide has a molecular weight of 554.65 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide is sourced from PubChem (CID 91549963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).