4-[[4-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexan-1-amine

C26H34N6O — CID 127051103

IUPAC4-[[4-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexan-1-amine
SMILESCN1CCN(c2ccc(-n3cc(-c4ccncc4OCC4CCC(N)CC4)cn3)cc2)CC1
InChIInChI=1S/C26H34N6O/c1-30-12-14-31(15-13-30)23-6-8-24(9-7-23)32-18-21(16-29-32)25-10-11-28-17-26(25)33-19-20-2-4-22(27)5-3-20/h6-11,16-18,20,22H,2-5,12-15,19,27H2,1H3
InChIKeyBTBNWDPTVMTGIC-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.58
Rot. Bonds6

About 4-[[4-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexan-1-amine

4-[[4-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexan-1-amine (PubChem CID 127051103) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is 4-[[4-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[[4-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexan-1-amine
PubChem CID127051103
Molecular FormulaC26H34N6O
Molecular Weight446.60 g/mol
Exact Mass446.28
IUPAC Name4-[[4-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexan-1-amine
SMILESCN1CCN(c2ccc(-n3cc(-c4ccncc4OCC4CCC(N)CC4)cn3)cc2)CC1
InChIInChI=1S/C26H34N6O/c1-30-12-14-31(15-13-30)23-6-8-24(9-7-23)32-18-21(16-29-32)25-10-11-28-17-26(25)33-19-20-2-4-22(27)5-3-20/h6-11,16-18,20,22H,2-5,12-15,19,27H2,1H3
InChIKeyBTBNWDPTVMTGIC-UHFFFAOYSA-N
XLogP3.58
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexan-1-amine?
The IUPAC name of 4-[[4-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexan-1-amine (CID 127051103) is 4-[[4-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[[4-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexan-1-amine?
The canonical SMILES for 4-[[4-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexan-1-amine is CN1CCN(c2ccc(-n3cc(-c4ccncc4OCC4CCC(N)CC4)cn3)cc2)CC1.
What is the InChIKey of 4-[[4-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexan-1-amine?
The InChIKey is BTBNWDPTVMTGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O/c1-30-12-14-31(15-13-30)23-6-8-24(9-7-23)32-18-21(16-29-32)25-10-11-28-17-26(25)33-19-20-2-4-22(27)5-3-20/h6-11,16-18,20,22H,2-5,12-15,19,27H2,1H3.
What are the key properties of 4-[[4-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexan-1-amine?
4-[[4-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexan-1-amine has a molecular weight of 446.60 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexan-1-amine is sourced from PubChem (CID 127051103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).