4-[[4-(1-aminohexan-3-ylamino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]-2-chlorophenol

C22H34ClN7O — CID 142876026

IUPAC4-[[4-(1-aminohexan-3-ylamino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]-2-chlorophenol
SMILESCCCC(CCN)Nc1nc(Nc2ccc(O)c(Cl)c2)nc(NC2CCCCCC2)n1
InChIInChI=1S/C22H34ClN7O/c1-2-7-15(12-13-24)25-20-28-21(26-16-8-5-3-4-6-9-16)30-22(29-20)27-17-10-11-19(31)18(23)14-17/h10-11,14-16,31H,2-9,12-13,24H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyCZGPUMVADPWNFR-UHFFFAOYSA-N
MW448.02 g/mol
LogP5.04
Rot. Bonds10

About 4-[[4-(1-aminohexan-3-ylamino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]-2-chlorophenol

4-[[4-(1-aminohexan-3-ylamino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]-2-chlorophenol (PubChem CID 142876026) has the molecular formula C22H34ClN7O and a molecular weight of 448.02 g/mol. Its IUPAC name is 4-[[4-(1-aminohexan-3-ylamino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]-2-chlorophenol.

Molecular Properties

Compound Name4-[[4-(1-aminohexan-3-ylamino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]-2-chlorophenol
PubChem CID142876026
Molecular FormulaC22H34ClN7O
Molecular Weight448.02 g/mol
Exact Mass447.25
IUPAC Name4-[[4-(1-aminohexan-3-ylamino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]-2-chlorophenol
SMILESCCCC(CCN)Nc1nc(Nc2ccc(O)c(Cl)c2)nc(NC2CCCCCC2)n1
InChIInChI=1S/C22H34ClN7O/c1-2-7-15(12-13-24)25-20-28-21(26-16-8-5-3-4-6-9-16)30-22(29-20)27-17-10-11-19(31)18(23)14-17/h10-11,14-16,31H,2-9,12-13,24H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyCZGPUMVADPWNFR-UHFFFAOYSA-N
XLogP5.04
TPSA121.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.02
LogP ≤ 55.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-aminohexan-3-ylamino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]-2-chlorophenol?
The IUPAC name of 4-[[4-(1-aminohexan-3-ylamino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]-2-chlorophenol (CID 142876026) is 4-[[4-(1-aminohexan-3-ylamino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]-2-chlorophenol.
What is the SMILES notation for 4-[[4-(1-aminohexan-3-ylamino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]-2-chlorophenol?
The canonical SMILES for 4-[[4-(1-aminohexan-3-ylamino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]-2-chlorophenol is CCCC(CCN)Nc1nc(Nc2ccc(O)c(Cl)c2)nc(NC2CCCCCC2)n1.
What is the InChIKey of 4-[[4-(1-aminohexan-3-ylamino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]-2-chlorophenol?
The InChIKey is CZGPUMVADPWNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClN7O/c1-2-7-15(12-13-24)25-20-28-21(26-16-8-5-3-4-6-9-16)30-22(29-20)27-17-10-11-19(31)18(23)14-17/h10-11,14-16,31H,2-9,12-13,24H2,1H3,(H3,25,26,27,28,29,30).
What are the key properties of 4-[[4-(1-aminohexan-3-ylamino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]-2-chlorophenol?
4-[[4-(1-aminohexan-3-ylamino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]-2-chlorophenol has a molecular weight of 448.02 g/mol, XLogP of 5.04, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-aminohexan-3-ylamino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]-2-chlorophenol is sourced from PubChem (CID 142876026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).