2-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]acetamide

C23H32N6O2 — CID 143371220

IUPAC2-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]acetamide
SMILESCO/N=C/c1c(N)ncnc1N1CCC(CC(=O)NCc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C23H32N6O2/c1-16(2)19-6-4-18(5-7-19)13-25-21(30)12-17-8-10-29(11-9-17)23-20(14-28-31-3)22(24)26-15-27-23/h4-7,14-17H,8-13H2,1-3H3,(H,25,30)(H2,24,26,27)/b28-14+
InChIKeyGEQOKOBIQPKAPJ-CCVNUDIWSA-N
MW424.55 g/mol
LogP3.09
Rot. Bonds8

About 2-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]acetamide

2-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]acetamide (PubChem CID 143371220) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]acetamide
PubChem CID143371220
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name2-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]acetamide
SMILESCO/N=C/c1c(N)ncnc1N1CCC(CC(=O)NCc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C23H32N6O2/c1-16(2)19-6-4-18(5-7-19)13-25-21(30)12-17-8-10-29(11-9-17)23-20(14-28-31-3)22(24)26-15-27-23/h4-7,14-17H,8-13H2,1-3H3,(H,25,30)(H2,24,26,27)/b28-14+
InChIKeyGEQOKOBIQPKAPJ-CCVNUDIWSA-N
XLogP3.09
TPSA105.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyano-4-[(2,2-dimethylpropyl)amino]-N-(2-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}ethyl)pyrimidine-5-carboxamide
CID 16108893
4-(6-amino-5-((methoxyimino)methyl)pyrimidin-4-yl)-N-(4-cyclohexylphenyl)piperazine-1-carboxamide
CID 12004398
N-{[1-(3-phenylpropanoyl)piperidin-4-yl]methyl}pyrimidin-2-amine
CID 16109399
4-(6-amino-5-((methoxyimino)methyl)pyrimidin-4-yl)-N-(4-isopropylphenyl)piperazine-1-carboxamide
CID 44433464
(3S)-1-[2-(3-ethylanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 57326609
N-[3-[[5-cyclopropyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225303
(1R,2R,3R)-N-hydroxy-2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxamide
CID 60148738
4-(4-(((1-acryloylpiperidin-4-yl)methyl)amino)-6-aminopyrimidin-5-yl)-N-phenylbenzamide
CID 86721813
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654582
US10710967, Example 285
CID 155883501
1-Pyrimidin-2-yl-piperidine-3-carboxylic acid 3-trifluoromethyl-benzylamide
CID 649301
N-(4-butan-2-ylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 654683

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The IUPAC name of 2-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]acetamide (CID 143371220) is 2-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The canonical SMILES for 2-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]acetamide is CO/N=C/c1c(N)ncnc1N1CCC(CC(=O)NCc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of 2-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The InChIKey is GEQOKOBIQPKAPJ-CCVNUDIWSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-16(2)19-6-4-18(5-7-19)13-25-21(30)12-17-8-10-29(11-9-17)23-20(14-28-31-3)22(24)26-15-27-23/h4-7,14-17H,8-13H2,1-3H3,(H,25,30)(H2,24,26,27)/b28-14+.
What are the key properties of 2-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]acetamide?
2-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]acetamide has a molecular weight of 424.55 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]acetamide is sourced from PubChem (CID 143371220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).