2-butoxy-4-N-[7-(4-pyridin-4-ylpiperazin-1-yl)heptyl]pyrimidine-4,5,6-triamine

C24H40N8O — CID 145477306

IUPAC2-butoxy-4-N-[7-(4-pyridin-4-ylpiperazin-1-yl)heptyl]pyrimidine-4,5,6-triamine
SMILESCCCCOc1nc(N)c(N)c(NCCCCCCCN2CCN(c3ccncc3)CC2)n1
InChIInChI=1S/C24H40N8O/c1-2-3-19-33-24-29-22(26)21(25)23(30-24)28-11-7-5-4-6-8-14-31-15-17-32(18-16-31)20-9-12-27-13-10-20/h9-10,12-13H,2-8,11,14-19,25H2,1H3,(H3,26,28,29,30)
InChIKeySQXJOFHCNGVQDS-UHFFFAOYSA-N
MW456.64 g/mol
LogP3.40
Rot. Bonds14

About 2-butoxy-4-N-[7-(4-pyridin-4-ylpiperazin-1-yl)heptyl]pyrimidine-4,5,6-triamine

2-butoxy-4-N-[7-(4-pyridin-4-ylpiperazin-1-yl)heptyl]pyrimidine-4,5,6-triamine (PubChem CID 145477306) has the molecular formula C24H40N8O and a molecular weight of 456.64 g/mol. Its IUPAC name is 2-butoxy-4-N-[7-(4-pyridin-4-ylpiperazin-1-yl)heptyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name2-butoxy-4-N-[7-(4-pyridin-4-ylpiperazin-1-yl)heptyl]pyrimidine-4,5,6-triamine
PubChem CID145477306
Molecular FormulaC24H40N8O
Molecular Weight456.64 g/mol
Exact Mass456.33
IUPAC Name2-butoxy-4-N-[7-(4-pyridin-4-ylpiperazin-1-yl)heptyl]pyrimidine-4,5,6-triamine
SMILESCCCCOc1nc(N)c(N)c(NCCCCCCCN2CCN(c3ccncc3)CC2)n1
InChIInChI=1S/C24H40N8O/c1-2-3-19-33-24-29-22(26)21(25)23(30-24)28-11-7-5-4-6-8-14-31-15-17-32(18-16-31)20-9-12-27-13-10-20/h9-10,12-13H,2-8,11,14-19,25H2,1H3,(H3,26,28,29,30)
InChIKeySQXJOFHCNGVQDS-UHFFFAOYSA-N
XLogP3.40
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-butoxy-4-N-[7-(4-pyridin-4-ylpiperazin-1-yl)heptyl]pyrimidine-4,5,6-triamine with MolForge

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Related Compounds

ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate
CID 21462657
2-[3-[4-[5-[[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-formylamino]pentyl]piperazin-1-yl]phenyl]acetic acid
CID 143428635
2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine
CID 58291076
2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine
CID 58291024
N-ethyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-amine
CID 62425678
3-amino-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrazine-2-carboxamide
CID 35412998
2-(4-pyridin-4-ylpiperazin-1-yl)ethanamine
CID 18440675
4-amino-2-butoxy-7-[5-(4-tert-butylpiperazin-1-yl)pentyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58290981
1-[3-(4-benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine
CID 162666847
ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate
CID 118389815
6-butoxy-2-methyl-4-N-pentylpyrimidine-4,5-diamine
CID 82455487
4-(4-pentyl-1,4-diazepan-1-yl)aniline
CID 28809134

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-N-[7-(4-pyridin-4-ylpiperazin-1-yl)heptyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 2-butoxy-4-N-[7-(4-pyridin-4-ylpiperazin-1-yl)heptyl]pyrimidine-4,5,6-triamine (CID 145477306) is 2-butoxy-4-N-[7-(4-pyridin-4-ylpiperazin-1-yl)heptyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 2-butoxy-4-N-[7-(4-pyridin-4-ylpiperazin-1-yl)heptyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 2-butoxy-4-N-[7-(4-pyridin-4-ylpiperazin-1-yl)heptyl]pyrimidine-4,5,6-triamine is CCCCOc1nc(N)c(N)c(NCCCCCCCN2CCN(c3ccncc3)CC2)n1.
What is the InChIKey of 2-butoxy-4-N-[7-(4-pyridin-4-ylpiperazin-1-yl)heptyl]pyrimidine-4,5,6-triamine?
The InChIKey is SQXJOFHCNGVQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N8O/c1-2-3-19-33-24-29-22(26)21(25)23(30-24)28-11-7-5-4-6-8-14-31-15-17-32(18-16-31)20-9-12-27-13-10-20/h9-10,12-13H,2-8,11,14-19,25H2,1H3,(H3,26,28,29,30).
What are the key properties of 2-butoxy-4-N-[7-(4-pyridin-4-ylpiperazin-1-yl)heptyl]pyrimidine-4,5,6-triamine?
2-butoxy-4-N-[7-(4-pyridin-4-ylpiperazin-1-yl)heptyl]pyrimidine-4,5,6-triamine has a molecular weight of 456.64 g/mol, XLogP of 3.40, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-N-[7-(4-pyridin-4-ylpiperazin-1-yl)heptyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 145477306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).