2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanol

C28H45N7O — CID 15603166

IUPAC2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESCc1cc(N2CCN(CCO)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1
InChIInChI=1S/C28H45N7O/c1-23-20-27(35-16-14-34(15-17-35)18-19-36)33-28(32-23)31-22-25-10-8-24(9-11-25)21-29-12-5-13-30-26-6-3-2-4-7-26/h8-11,20,26,29-30,36H,2-7,12-19,21-22H2,1H3,(H,31,32,33)
InChIKeyUJQNHHTZONZCRZ-UHFFFAOYSA-N
MW495.72 g/mol
LogP2.91
Rot. Bonds13

About 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanol

2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 15603166) has the molecular formula C28H45N7O and a molecular weight of 495.72 g/mol. Its IUPAC name is 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanol
PubChem CID15603166
Molecular FormulaC28H45N7O
Molecular Weight495.72 g/mol
Exact Mass495.37
IUPAC Name2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESCc1cc(N2CCN(CCO)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1
InChIInChI=1S/C28H45N7O/c1-23-20-27(35-16-14-34(15-17-35)18-19-36)33-28(32-23)31-22-25-10-8-24(9-11-25)21-29-12-5-13-30-26-6-3-2-4-7-26/h8-11,20,26,29-30,36H,2-7,12-19,21-22H2,1H3,(H,31,32,33)
InChIKeyUJQNHHTZONZCRZ-UHFFFAOYSA-N
XLogP2.91
TPSA88.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.72
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanol (CID 15603166) is 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanol is Cc1cc(N2CCN(CCO)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.
What is the InChIKey of 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanol?
The InChIKey is UJQNHHTZONZCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N7O/c1-23-20-27(35-16-14-34(15-17-35)18-19-36)33-28(32-23)31-22-25-10-8-24(9-11-25)21-29-12-5-13-30-26-6-3-2-4-7-26/h8-11,20,26,29-30,36H,2-7,12-19,21-22H2,1H3,(H,31,32,33).
What are the key properties of 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanol?
2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 495.72 g/mol, XLogP of 2.91, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 15603166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).