4-[[4-(cycloheptylamino)-6-(1-pyrrolidin-2-ylpropylamino)-1,3,5-triazin-2-yl]amino]-2-iodophenol

C23H34IN7O — CID 69484991

IUPAC4-[[4-(cycloheptylamino)-6-(1-pyrrolidin-2-ylpropylamino)-1,3,5-triazin-2-yl]amino]-2-iodophenol
SMILESCCC(Nc1nc(Nc2ccc(O)c(I)c2)nc(NC2CCCCCC2)n1)C1CCCN1
InChIInChI=1S/C23H34IN7O/c1-2-18(19-10-7-13-25-19)28-23-30-21(26-15-8-5-3-4-6-9-15)29-22(31-23)27-16-11-12-20(32)17(24)14-16/h11-12,14-15,18-19,25,32H,2-10,13H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyKAAHKSOOOLPKNH-UHFFFAOYSA-N
MW551.48 g/mol
LogP5.00
Rot. Bonds8

About 4-[[4-(cycloheptylamino)-6-(1-pyrrolidin-2-ylpropylamino)-1,3,5-triazin-2-yl]amino]-2-iodophenol

4-[[4-(cycloheptylamino)-6-(1-pyrrolidin-2-ylpropylamino)-1,3,5-triazin-2-yl]amino]-2-iodophenol (PubChem CID 69484991) has the molecular formula C23H34IN7O and a molecular weight of 551.48 g/mol. Its IUPAC name is 4-[[4-(cycloheptylamino)-6-(1-pyrrolidin-2-ylpropylamino)-1,3,5-triazin-2-yl]amino]-2-iodophenol.

Molecular Properties

Compound Name4-[[4-(cycloheptylamino)-6-(1-pyrrolidin-2-ylpropylamino)-1,3,5-triazin-2-yl]amino]-2-iodophenol
PubChem CID69484991
Molecular FormulaC23H34IN7O
Molecular Weight551.48 g/mol
Exact Mass551.19
IUPAC Name4-[[4-(cycloheptylamino)-6-(1-pyrrolidin-2-ylpropylamino)-1,3,5-triazin-2-yl]amino]-2-iodophenol
SMILESCCC(Nc1nc(Nc2ccc(O)c(I)c2)nc(NC2CCCCCC2)n1)C1CCCN1
InChIInChI=1S/C23H34IN7O/c1-2-18(19-10-7-13-25-19)28-23-30-21(26-15-8-5-3-4-6-9-15)29-22(31-23)27-16-11-12-20(32)17(24)14-16/h11-12,14-15,18-19,25,32H,2-10,13H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyKAAHKSOOOLPKNH-UHFFFAOYSA-N
XLogP5.00
TPSA107.02 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.48
LogP ≤ 55.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cycloheptylamino)-6-(1-pyrrolidin-2-ylpropylamino)-1,3,5-triazin-2-yl]amino]-2-iodophenol?
The IUPAC name of 4-[[4-(cycloheptylamino)-6-(1-pyrrolidin-2-ylpropylamino)-1,3,5-triazin-2-yl]amino]-2-iodophenol (CID 69484991) is 4-[[4-(cycloheptylamino)-6-(1-pyrrolidin-2-ylpropylamino)-1,3,5-triazin-2-yl]amino]-2-iodophenol.
What is the SMILES notation for 4-[[4-(cycloheptylamino)-6-(1-pyrrolidin-2-ylpropylamino)-1,3,5-triazin-2-yl]amino]-2-iodophenol?
The canonical SMILES for 4-[[4-(cycloheptylamino)-6-(1-pyrrolidin-2-ylpropylamino)-1,3,5-triazin-2-yl]amino]-2-iodophenol is CCC(Nc1nc(Nc2ccc(O)c(I)c2)nc(NC2CCCCCC2)n1)C1CCCN1.
What is the InChIKey of 4-[[4-(cycloheptylamino)-6-(1-pyrrolidin-2-ylpropylamino)-1,3,5-triazin-2-yl]amino]-2-iodophenol?
The InChIKey is KAAHKSOOOLPKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34IN7O/c1-2-18(19-10-7-13-25-19)28-23-30-21(26-15-8-5-3-4-6-9-15)29-22(31-23)27-16-11-12-20(32)17(24)14-16/h11-12,14-15,18-19,25,32H,2-10,13H2,1H3,(H3,26,27,28,29,30,31).
What are the key properties of 4-[[4-(cycloheptylamino)-6-(1-pyrrolidin-2-ylpropylamino)-1,3,5-triazin-2-yl]amino]-2-iodophenol?
4-[[4-(cycloheptylamino)-6-(1-pyrrolidin-2-ylpropylamino)-1,3,5-triazin-2-yl]amino]-2-iodophenol has a molecular weight of 551.48 g/mol, XLogP of 5.00, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cycloheptylamino)-6-(1-pyrrolidin-2-ylpropylamino)-1,3,5-triazin-2-yl]amino]-2-iodophenol is sourced from PubChem (CID 69484991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).