N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-1-benzoylpiperidine-4-carboxamide

C29H35N7O3 — CID 68535301

IUPACN-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-1-benzoylpiperidine-4-carboxamide
SMILESCC(=O)NCCNc1cc(NCCNC(=O)C2CCN(C(=O)c3ccccc3)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C29H35N7O3/c1-21(37)30-14-15-31-25-20-26(35-27(34-25)22-8-4-2-5-9-22)32-16-17-33-28(38)23-12-18-36(19-13-23)29(39)24-10-6-3-7-11-24/h2-11,20,23H,12-19H2,1H3,(H,30,37)(H,33,38)(H2,31,32,34,35)
InChIKeyQVBQNAZLFVXRNL-UHFFFAOYSA-N
MW529.65 g/mol
LogP2.77
Rot. Bonds11

About N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-1-benzoylpiperidine-4-carboxamide

N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-1-benzoylpiperidine-4-carboxamide (PubChem CID 68535301) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-1-benzoylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-1-benzoylpiperidine-4-carboxamide
PubChem CID68535301
Molecular FormulaC29H35N7O3
Molecular Weight529.65 g/mol
Exact Mass529.28
IUPAC NameN-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-1-benzoylpiperidine-4-carboxamide
SMILESCC(=O)NCCNc1cc(NCCNC(=O)C2CCN(C(=O)c3ccccc3)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C29H35N7O3/c1-21(37)30-14-15-31-25-20-26(35-27(34-25)22-8-4-2-5-9-22)32-16-17-33-28(38)23-12-18-36(19-13-23)29(39)24-10-6-3-7-11-24/h2-11,20,23H,12-19H2,1H3,(H,30,37)(H,33,38)(H2,31,32,34,35)
InChIKeyQVBQNAZLFVXRNL-UHFFFAOYSA-N
XLogP2.77
TPSA128.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-(4-phenylpiperidin-1-yl)acetamide
CID 22379084
1-benzoyl-N-(2-propan-2-yloxyethyl)piperidine-4-carboxamide
CID 110416664
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetamide
CID 22379236
1-acetyl-N-(2-benzamidoethyl)piperidine-4-carboxamide
CID 42878771
N-[2-[[6-[4-(5-nitrothiophene-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 22353338
N-[2-[[6-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 22378739
N-[2-[[6-[4-(5-chloro-2-hydroxybenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 22379039
1-benzoyl-N-[2-(4-ethylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
CID 154800157
N-[2-[[6-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 22378880
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoacetamide
CID 22378844
N-[2-[[6-[4-(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 68536962
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoacetamide
CID 68534819

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-1-benzoylpiperidine-4-carboxamide?
The IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-1-benzoylpiperidine-4-carboxamide (CID 68535301) is N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-1-benzoylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-1-benzoylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-1-benzoylpiperidine-4-carboxamide is CC(=O)NCCNc1cc(NCCNC(=O)C2CCN(C(=O)c3ccccc3)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-1-benzoylpiperidine-4-carboxamide?
The InChIKey is QVBQNAZLFVXRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-21(37)30-14-15-31-25-20-26(35-27(34-25)22-8-4-2-5-9-22)32-16-17-33-28(38)23-12-18-36(19-13-23)29(39)24-10-6-3-7-11-24/h2-11,20,23H,12-19H2,1H3,(H,30,37)(H,33,38)(H2,31,32,34,35).
What are the key properties of N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-1-benzoylpiperidine-4-carboxamide?
N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-1-benzoylpiperidine-4-carboxamide has a molecular weight of 529.65 g/mol, XLogP of 2.77, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-1-benzoylpiperidine-4-carboxamide is sourced from PubChem (CID 68535301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).