4-[3-[2-(2-aminopyrimidin-4-yl)ethyl]-2-pyridinyl]-N-(3-tert-butylphenyl)piperazine-1-carboxamide

C26H33N7O — CID 67511128

IUPAC4-[3-[2-(2-aminopyrimidin-4-yl)ethyl]-2-pyridinyl]-N-(3-tert-butylphenyl)piperazine-1-carboxamide
SMILESCC(C)(C)c1cccc(NC(=O)N2CCN(c3ncccc3CCc3ccnc(N)n3)CC2)c1
InChIInChI=1S/C26H33N7O/c1-26(2,3)20-7-4-8-22(18-20)31-25(34)33-16-14-32(15-17-33)23-19(6-5-12-28-23)9-10-21-11-13-29-24(27)30-21/h4-8,11-13,18H,9-10,14-17H2,1-3H3,(H,31,34)(H2,27,29,30)
InChIKeyWGTHTIOAGABWRL-UHFFFAOYSA-N
MW459.60 g/mol
LogP3.89
Rot. Bonds5

About 4-[3-[2-(2-aminopyrimidin-4-yl)ethyl]-2-pyridinyl]-N-(3-tert-butylphenyl)piperazine-1-carboxamide

4-[3-[2-(2-aminopyrimidin-4-yl)ethyl]-2-pyridinyl]-N-(3-tert-butylphenyl)piperazine-1-carboxamide (PubChem CID 67511128) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is 4-[3-[2-(2-aminopyrimidin-4-yl)ethyl]-2-pyridinyl]-N-(3-tert-butylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[2-(2-aminopyrimidin-4-yl)ethyl]-2-pyridinyl]-N-(3-tert-butylphenyl)piperazine-1-carboxamide
PubChem CID67511128
Molecular FormulaC26H33N7O
Molecular Weight459.60 g/mol
Exact Mass459.27
IUPAC Name4-[3-[2-(2-aminopyrimidin-4-yl)ethyl]-2-pyridinyl]-N-(3-tert-butylphenyl)piperazine-1-carboxamide
SMILESCC(C)(C)c1cccc(NC(=O)N2CCN(c3ncccc3CCc3ccnc(N)n3)CC2)c1
InChIInChI=1S/C26H33N7O/c1-26(2,3)20-7-4-8-22(18-20)31-25(34)33-16-14-32(15-17-33)23-19(6-5-12-28-23)9-10-21-11-13-29-24(27)30-21/h4-8,11-13,18H,9-10,14-17H2,1-3H3,(H,31,34)(H2,27,29,30)
InChIKeyWGTHTIOAGABWRL-UHFFFAOYSA-N
XLogP3.89
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-(5-tert-butylpyridazin-3-yl)piperazine-1-carboxamide
CID 57335388
4-[4-[(2-aminopyrimidin-4-yl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 59013787
4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 59013781
4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazine-1-carboxamide
CID 57335957
N-(3-tert-butylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide
CID 59143361
N-(4-tert-butylphenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108884869
N-(3-tert-butylphenyl)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]acetamide
CID 68875408
2-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397197
4-(4-acetylphenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2210407
N-(3-chlorophenyl)-4-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carboxamide
CID 53019972
N-(3-acetamidophenyl)-4-(2-ethyl-6-methylphenyl)piperazine-1-carboxamide
CID 113112200
N-(3-chlorophenyl)-4-(4-ethyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carboxamide
CID 83273543

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2-aminopyrimidin-4-yl)ethyl]-2-pyridinyl]-N-(3-tert-butylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[3-[2-(2-aminopyrimidin-4-yl)ethyl]-2-pyridinyl]-N-(3-tert-butylphenyl)piperazine-1-carboxamide (CID 67511128) is 4-[3-[2-(2-aminopyrimidin-4-yl)ethyl]-2-pyridinyl]-N-(3-tert-butylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-[2-(2-aminopyrimidin-4-yl)ethyl]-2-pyridinyl]-N-(3-tert-butylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[3-[2-(2-aminopyrimidin-4-yl)ethyl]-2-pyridinyl]-N-(3-tert-butylphenyl)piperazine-1-carboxamide is CC(C)(C)c1cccc(NC(=O)N2CCN(c3ncccc3CCc3ccnc(N)n3)CC2)c1.
What is the InChIKey of 4-[3-[2-(2-aminopyrimidin-4-yl)ethyl]-2-pyridinyl]-N-(3-tert-butylphenyl)piperazine-1-carboxamide?
The InChIKey is WGTHTIOAGABWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O/c1-26(2,3)20-7-4-8-22(18-20)31-25(34)33-16-14-32(15-17-33)23-19(6-5-12-28-23)9-10-21-11-13-29-24(27)30-21/h4-8,11-13,18H,9-10,14-17H2,1-3H3,(H,31,34)(H2,27,29,30).
What are the key properties of 4-[3-[2-(2-aminopyrimidin-4-yl)ethyl]-2-pyridinyl]-N-(3-tert-butylphenyl)piperazine-1-carboxamide?
4-[3-[2-(2-aminopyrimidin-4-yl)ethyl]-2-pyridinyl]-N-(3-tert-butylphenyl)piperazine-1-carboxamide has a molecular weight of 459.60 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2-aminopyrimidin-4-yl)ethyl]-2-pyridinyl]-N-(3-tert-butylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 67511128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).