N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoacetamide

C26H30N8O3 — CID 68534819

IUPACN-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoacetamide
SMILESCC(=O)NCCNc1cc(NC(=O)C(=O)N2CCN(c3cccc(C)n3)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C26H30N8O3/c1-18-7-6-10-23(29-18)33-13-15-34(16-14-33)26(37)25(36)32-22-17-21(28-12-11-27-19(2)35)30-24(31-22)20-8-4-3-5-9-20/h3-10,17H,11-16H2,1-2H3,(H,27,35)(H2,28,30,31,32,36)
InChIKeyMRNORLXLXRVCDK-UHFFFAOYSA-N
MW502.58 g/mol
LogP1.68
Rot. Bonds7

About N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoacetamide

N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoacetamide (PubChem CID 68534819) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoacetamide
PubChem CID68534819
Molecular FormulaC26H30N8O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC NameN-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoacetamide
SMILESCC(=O)NCCNc1cc(NC(=O)C(=O)N2CCN(c3cccc(C)n3)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C26H30N8O3/c1-18-7-6-10-23(29-18)33-13-15-34(16-14-33)26(37)25(36)32-22-17-21(28-12-11-27-19(2)35)30-24(31-22)20-8-4-3-5-9-20/h3-10,17H,11-16H2,1-2H3,(H,27,35)(H2,28,30,31,32,36)
InChIKeyMRNORLXLXRVCDK-UHFFFAOYSA-N
XLogP1.68
TPSA132.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Gdc-0349
CID 59239165
L-375378
CID 154118
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
N-(2,6-diphenylpyrimidin-4-yl)acetamide
CID 11185362
N-(2,6-diphenylpyrimidin-4-yl)isobutyramide
CID 11313151
N-(2,6-diphenylpyrimidin-4-yl)butyramide
CID 11359018
N-(2,6-diphenylpyrimidin-4-yl)propionamide
CID 11438116
4-[6-[(4,4-Dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
CID 156587341
4-[4-[(4,4-Dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
CID 156596350
4-[4-[(4,4-Dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
CID 156596351
4-[4-[(4,4-Dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
CID 156596353
8-[4-[(4,4-Dimethylpiperidin-1-yl)methyl]phenyl]-2-[6-(methylamino)pyrimidin-4-yl]-2,5,8-triazaspiro[3.5]nonan-6-one
CID 166132582

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoacetamide?
The IUPAC name of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoacetamide (CID 68534819) is N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoacetamide is CC(=O)NCCNc1cc(NC(=O)C(=O)N2CCN(c3cccc(C)n3)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoacetamide?
The InChIKey is MRNORLXLXRVCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-18-7-6-10-23(29-18)33-13-15-34(16-14-33)26(37)25(36)32-22-17-21(28-12-11-27-19(2)35)30-24(31-22)20-8-4-3-5-9-20/h3-10,17H,11-16H2,1-2H3,(H,27,35)(H2,28,30,31,32,36).
What are the key properties of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoacetamide?
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoacetamide has a molecular weight of 502.58 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 68534819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).