2-chloro-4-[[4-(cycloheptylamino)-6-[(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]phenol

C22H32ClN7O — CID 10321323

IUPAC2-chloro-4-[[4-(cycloheptylamino)-6-[(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]phenol
SMILESCN1CCC(Nc2nc(Nc3ccc(O)c(Cl)c3)nc(NC3CCCCCC3)n2)CC1
InChIInChI=1S/C22H32ClN7O/c1-30-12-10-16(11-13-30)25-21-27-20(24-15-6-4-2-3-5-7-15)28-22(29-21)26-17-8-9-19(31)18(23)14-17/h8-9,14-16,31H,2-7,10-13H2,1H3,(H3,24,25,26,27,28,29)
InChIKeyKFRHKLLPHATPNW-UHFFFAOYSA-N
MW446.00 g/mol
LogP4.61
Rot. Bonds6

About 2-chloro-4-[[4-(cycloheptylamino)-6-[(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]phenol

2-chloro-4-[[4-(cycloheptylamino)-6-[(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]phenol (PubChem CID 10321323) has the molecular formula C22H32ClN7O and a molecular weight of 446.00 g/mol. Its IUPAC name is 2-chloro-4-[[4-(cycloheptylamino)-6-[(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]phenol.

Molecular Properties

Compound Name2-chloro-4-[[4-(cycloheptylamino)-6-[(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]phenol
PubChem CID10321323
Molecular FormulaC22H32ClN7O
Molecular Weight446.00 g/mol
Exact Mass445.24
IUPAC Name2-chloro-4-[[4-(cycloheptylamino)-6-[(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]phenol
SMILESCN1CCC(Nc2nc(Nc3ccc(O)c(Cl)c3)nc(NC3CCCCCC3)n2)CC1
InChIInChI=1S/C22H32ClN7O/c1-30-12-10-16(11-13-30)25-21-27-20(24-15-6-4-2-3-5-7-15)28-22(29-21)26-17-8-9-19(31)18(23)14-17/h8-9,14-16,31H,2-7,10-13H2,1H3,(H3,24,25,26,27,28,29)
InChIKeyKFRHKLLPHATPNW-UHFFFAOYSA-N
XLogP4.61
TPSA98.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.00
LogP ≤ 54.61
H-Bond Donors ≤ 54
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 2-chloro-4-[[4-(cycloheptylamino)-6-[(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]phenol?
The IUPAC name of 2-chloro-4-[[4-(cycloheptylamino)-6-[(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]phenol (CID 10321323) is 2-chloro-4-[[4-(cycloheptylamino)-6-[(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]phenol.
What is the SMILES notation for 2-chloro-4-[[4-(cycloheptylamino)-6-[(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]phenol?
The canonical SMILES for 2-chloro-4-[[4-(cycloheptylamino)-6-[(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]phenol is CN1CCC(Nc2nc(Nc3ccc(O)c(Cl)c3)nc(NC3CCCCCC3)n2)CC1.
What is the InChIKey of 2-chloro-4-[[4-(cycloheptylamino)-6-[(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]phenol?
The InChIKey is KFRHKLLPHATPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN7O/c1-30-12-10-16(11-13-30)25-21-27-20(24-15-6-4-2-3-5-7-15)28-22(29-21)26-17-8-9-19(31)18(23)14-17/h8-9,14-16,31H,2-7,10-13H2,1H3,(H3,24,25,26,27,28,29).
What are the key properties of 2-chloro-4-[[4-(cycloheptylamino)-6-[(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]phenol?
2-chloro-4-[[4-(cycloheptylamino)-6-[(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]phenol has a molecular weight of 446.00 g/mol, XLogP of 4.61, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-(cycloheptylamino)-6-[(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]phenol is sourced from PubChem (CID 10321323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).