4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butan-1-amine;pyrazine-2-carboxylic acid

C25H39N7O2 — CID 69341672

IUPAC4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butan-1-amine;pyrazine-2-carboxylic acid
SMILESCC(C)(C)c1nc(C2CCC2)cc(N2CCN(CCCCN)CC2)n1.O=C(O)c1cnccn1
InChIInChI=1S/C20H35N5.C5H4N2O2/c1-20(2,3)19-22-17(16-7-6-8-16)15-18(23-19)25-13-11-24(12-14-25)10-5-4-9-21;8-5(9)4-3-6-1-2-7-4/h15-16H,4-14,21H2,1-3H3;1-3H,(H,8,9)
InChIKeyFUBAAQOOGLHIKF-UHFFFAOYSA-N
MW469.63 g/mol
LogP3.08
Rot. Bonds7

About 4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butan-1-amine;pyrazine-2-carboxylic acid

4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butan-1-amine;pyrazine-2-carboxylic acid (PubChem CID 69341672) has the molecular formula C25H39N7O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butan-1-amine;pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butan-1-amine;pyrazine-2-carboxylic acid
PubChem CID69341672
Molecular FormulaC25H39N7O2
Molecular Weight469.63 g/mol
Exact Mass469.32
IUPAC Name4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butan-1-amine;pyrazine-2-carboxylic acid
SMILESCC(C)(C)c1nc(C2CCC2)cc(N2CCN(CCCCN)CC2)n1.O=C(O)c1cnccn1
InChIInChI=1S/C20H35N5.C5H4N2O2/c1-20(2,3)19-22-17(16-7-6-8-16)15-18(23-19)25-13-11-24(12-14-25)10-5-4-9-21;8-5(9)4-3-6-1-2-7-4/h15-16H,4-14,21H2,1-3H3;1-3H,(H,8,9)
InChIKeyFUBAAQOOGLHIKF-UHFFFAOYSA-N
XLogP3.08
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propyl acetate
CID 69025431
N-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyrimidine-5-carboxamide
CID 86635173
2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-cyclopropylpyrimidine
CID 69026125
N-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyridazine-4-carboxamide
CID 86635175
but-2-enedioic acid;2-[3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
CID 69026636
but-2-enedioic acid;2-tert-butyl-4-cyclobutyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
CID 69027590
2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]pyrimidine
CID 66674097
2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-cyclopropylpyrazol-3-yl)sulfanylpropyl]piperazin-1-yl]pyrimidine
CID 69026630
2-tert-butyl-4-cyclobutyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine
CID 11540556
N-[3-[2-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]ethyl]cyclobutyl]-3-hydroxycyclobutane-1-carboxamide
CID 86270188
bis[2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]pyrimidin-4-yl] (E)-but-2-enedioate
CID 87663799
2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
CID 11641370

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butan-1-amine;pyrazine-2-carboxylic acid?
The IUPAC name of 4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butan-1-amine;pyrazine-2-carboxylic acid (CID 69341672) is 4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butan-1-amine;pyrazine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butan-1-amine;pyrazine-2-carboxylic acid?
The canonical SMILES for 4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butan-1-amine;pyrazine-2-carboxylic acid is CC(C)(C)c1nc(C2CCC2)cc(N2CCN(CCCCN)CC2)n1.O=C(O)c1cnccn1.
What is the InChIKey of 4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butan-1-amine;pyrazine-2-carboxylic acid?
The InChIKey is FUBAAQOOGLHIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5.C5H4N2O2/c1-20(2,3)19-22-17(16-7-6-8-16)15-18(23-19)25-13-11-24(12-14-25)10-5-4-9-21;8-5(9)4-3-6-1-2-7-4/h15-16H,4-14,21H2,1-3H3;1-3H,(H,8,9).
What are the key properties of 4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butan-1-amine;pyrazine-2-carboxylic acid?
4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butan-1-amine;pyrazine-2-carboxylic acid has a molecular weight of 469.63 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butan-1-amine;pyrazine-2-carboxylic acid is sourced from PubChem (CID 69341672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).