2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

C26H42N8 — CID 15604290

IUPAC2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
SMILESCN1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1
InChIInChI=1S/C26H42N8/c1-33-14-16-34(17-15-33)25-18-24(27)31-26(32-25)30-20-22-10-8-21(9-11-22)19-28-12-5-13-29-23-6-3-2-4-7-23/h8-11,18,23,28-29H,2-7,12-17,19-20H2,1H3,(H3,27,30,31,32)
InChIKeyTYFGKHSNXGTUHE-UHFFFAOYSA-N
MW466.68 g/mol
LogP2.82
Rot. Bonds11

About 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine (PubChem CID 15604290) has the molecular formula C26H42N8 and a molecular weight of 466.68 g/mol. Its IUPAC name is 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
PubChem CID15604290
Molecular FormulaC26H42N8
Molecular Weight466.68 g/mol
Exact Mass466.35
IUPAC Name2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
SMILESCN1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1
InChIInChI=1S/C26H42N8/c1-33-14-16-34(17-15-33)25-18-24(27)31-26(32-25)30-20-22-10-8-21(9-11-22)19-28-12-5-13-29-23-6-3-2-4-7-23/h8-11,18,23,28-29H,2-7,12-17,19-20H2,1H3,(H3,27,30,31,32)
InChIKeyTYFGKHSNXGTUHE-UHFFFAOYSA-N
XLogP2.82
TPSA94.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.68
LogP ≤ 52.82
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-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine (CID 15604290) is 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine is CN1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.
What is the InChIKey of 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
The InChIKey is TYFGKHSNXGTUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N8/c1-33-14-16-34(17-15-33)25-18-24(27)31-26(32-25)30-20-22-10-8-21(9-11-22)19-28-12-5-13-29-23-6-3-2-4-7-23/h8-11,18,23,28-29H,2-7,12-17,19-20H2,1H3,(H3,27,30,31,32).
What are the key properties of 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine has a molecular weight of 466.68 g/mol, XLogP of 2.82, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 15604290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).