N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide

C28H35N7O3 — CID 174464795

IUPACN-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(CN2CCN(CC(=O)Nc3ccnc(-c4ccccc4NCCNC(C)=O)n3)CC2)cc1
InChIInChI=1S/C28H35N7O3/c1-21(36)29-13-14-30-25-6-4-3-5-24(25)28-31-12-11-26(33-28)32-27(37)20-35-17-15-34(16-18-35)19-22-7-9-23(38-2)10-8-22/h3-12,30H,13-20H2,1-2H3,(H,29,36)(H,31,32,33,37)
InChIKeyJGUFNJUUXCSFHE-UHFFFAOYSA-N
MW517.63 g/mol
LogP2.46
Rot. Bonds11

About N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide

N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 174464795) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
PubChem CID174464795
Molecular FormulaC28H35N7O3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC NameN-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(CN2CCN(CC(=O)Nc3ccnc(-c4ccccc4NCCNC(C)=O)n3)CC2)cc1
InChIInChI=1S/C28H35N7O3/c1-21(36)29-13-14-30-25-6-4-3-5-24(25)28-31-12-11-26(33-28)32-27(37)20-35-17-15-34(16-18-35)19-22-7-9-23(38-2)10-8-22/h3-12,30H,13-20H2,1-2H3,(H,29,36)(H,31,32,33,37)
InChIKeyJGUFNJUUXCSFHE-UHFFFAOYSA-N
XLogP2.46
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
CID 174477799
N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-(4-phenoxypiperidin-1-yl)acetamide
CID 174477926
N-[2-(difluoromethylsulfanyl)phenyl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130652
N-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9129962
N-[2-(difluoromethylsulfonyl)phenyl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 55468782
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 22378889
N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130047
N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130043
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22378930
N-(2,4-dimethoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130137
4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 4851320
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9130348

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide (CID 174464795) is N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide is COc1ccc(CN2CCN(CC(=O)Nc3ccnc(-c4ccccc4NCCNC(C)=O)n3)CC2)cc1.
What is the InChIKey of N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is JGUFNJUUXCSFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-21(36)29-13-14-30-25-6-4-3-5-24(25)28-31-12-11-26(33-28)32-27(37)20-35-17-15-34(16-18-35)19-22-7-9-23(38-2)10-8-22/h3-12,30H,13-20H2,1-2H3,(H,29,36)(H,31,32,33,37).
What are the key properties of N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 517.63 g/mol, XLogP of 2.46, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 174464795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).