N-[3-(2-tert-butylpyrimidin-4-yl)propyl]-4-(6-cyano-2-pyridinyl)piperazine-1-carboxamide

C22H29N7O — CID 166212786

IUPACN-[3-(2-tert-butylpyrimidin-4-yl)propyl]-4-(6-cyano-2-pyridinyl)piperazine-1-carboxamide
SMILESCC(C)(C)c1nccc(CCCNC(=O)N2CCN(c3cccc(C#N)n3)CC2)n1
InChIInChI=1S/C22H29N7O/c1-22(2,3)20-24-11-9-17(27-20)7-5-10-25-21(30)29-14-12-28(13-15-29)19-8-4-6-18(16-23)26-19/h4,6,8-9,11H,5,7,10,12-15H2,1-3H3,(H,25,30)
InChIKeyGEEMCFXWZQZALC-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.51
Rot. Bonds5

About N-[3-(2-tert-butylpyrimidin-4-yl)propyl]-4-(6-cyano-2-pyridinyl)piperazine-1-carboxamide

N-[3-(2-tert-butylpyrimidin-4-yl)propyl]-4-(6-cyano-2-pyridinyl)piperazine-1-carboxamide (PubChem CID 166212786) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[3-(2-tert-butylpyrimidin-4-yl)propyl]-4-(6-cyano-2-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(2-tert-butylpyrimidin-4-yl)propyl]-4-(6-cyano-2-pyridinyl)piperazine-1-carboxamide
PubChem CID166212786
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC NameN-[3-(2-tert-butylpyrimidin-4-yl)propyl]-4-(6-cyano-2-pyridinyl)piperazine-1-carboxamide
SMILESCC(C)(C)c1nccc(CCCNC(=O)N2CCN(c3cccc(C#N)n3)CC2)n1
InChIInChI=1S/C22H29N7O/c1-22(2,3)20-24-11-9-17(27-20)7-5-10-25-21(30)29-14-12-28(13-15-29)19-8-4-6-18(16-23)26-19/h4,6,8-9,11H,5,7,10,12-15H2,1-3H3,(H,25,30)
InChIKeyGEEMCFXWZQZALC-UHFFFAOYSA-N
XLogP2.51
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile
CID 64594721
2-tert-butyl-4-[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyrimidine
CID 133333986
N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 121497433
2-[4-(6-cyano-2-pyridinyl)piperazin-1-yl]acetic acid
CID 64590131
5-[4-(6-cyano-2-pyridinyl)piperazin-1-yl]pyrazine-2-carboxylic acid
CID 122054893
N-(3-ethoxypropyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 17171271
1-(6-cyano-2-pyridinyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide
CID 133392211
[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 71862486
N-(3-phenoxypropyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108883277
N-butyl-4-(5-cyano-2-pyridinyl)-1,4-diazepane-1-carboxamide
CID 2747242
3-[[4-(6-ethoxy-2-pyridinyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122018993
6-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-2-carbonitrile
CID 115774288

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-tert-butylpyrimidin-4-yl)propyl]-4-(6-cyano-2-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of N-[3-(2-tert-butylpyrimidin-4-yl)propyl]-4-(6-cyano-2-pyridinyl)piperazine-1-carboxamide (CID 166212786) is N-[3-(2-tert-butylpyrimidin-4-yl)propyl]-4-(6-cyano-2-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[3-(2-tert-butylpyrimidin-4-yl)propyl]-4-(6-cyano-2-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for N-[3-(2-tert-butylpyrimidin-4-yl)propyl]-4-(6-cyano-2-pyridinyl)piperazine-1-carboxamide is CC(C)(C)c1nccc(CCCNC(=O)N2CCN(c3cccc(C#N)n3)CC2)n1.
What is the InChIKey of N-[3-(2-tert-butylpyrimidin-4-yl)propyl]-4-(6-cyano-2-pyridinyl)piperazine-1-carboxamide?
The InChIKey is GEEMCFXWZQZALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O/c1-22(2,3)20-24-11-9-17(27-20)7-5-10-25-21(30)29-14-12-28(13-15-29)19-8-4-6-18(16-23)26-19/h4,6,8-9,11H,5,7,10,12-15H2,1-3H3,(H,25,30).
What are the key properties of N-[3-(2-tert-butylpyrimidin-4-yl)propyl]-4-(6-cyano-2-pyridinyl)piperazine-1-carboxamide?
N-[3-(2-tert-butylpyrimidin-4-yl)propyl]-4-(6-cyano-2-pyridinyl)piperazine-1-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-tert-butylpyrimidin-4-yl)propyl]-4-(6-cyano-2-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 166212786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).