2-N-[[4-[[3-(2-bicyclo[2.2.1]heptanylamino)propylamino]methyl]cyclohexyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine

C26H46N8 — CID 76640212

IUPAC2-N-[[4-[[3-(2-bicyclo[2.2.1]heptanylamino)propylamino]methyl]cyclohexyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine
SMILESNc1cc(N2CCNCC2)nc(NCC2CCC(CNCCCNC3CC4CCC3C4)CC2)n1
InChIInChI=1S/C26H46N8/c27-24-16-25(34-12-10-28-11-13-34)33-26(32-24)31-18-20-4-2-19(3-5-20)17-29-8-1-9-30-23-15-21-6-7-22(23)14-21/h16,19-23,28-30H,1-15,17-18H2,(H3,27,31,32,33)
InChIKeyRERKMDHNWBSCMJ-UHFFFAOYSA-N
MW470.71 g/mol
LogP2.44
Rot. Bonds11

About 2-N-[[4-[[3-(2-bicyclo[2.2.1]heptanylamino)propylamino]methyl]cyclohexyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine

2-N-[[4-[[3-(2-bicyclo[2.2.1]heptanylamino)propylamino]methyl]cyclohexyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine (PubChem CID 76640212) has the molecular formula C26H46N8 and a molecular weight of 470.71 g/mol. Its IUPAC name is 2-N-[[4-[[3-(2-bicyclo[2.2.1]heptanylamino)propylamino]methyl]cyclohexyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[4-[[3-(2-bicyclo[2.2.1]heptanylamino)propylamino]methyl]cyclohexyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine
PubChem CID76640212
Molecular FormulaC26H46N8
Molecular Weight470.71 g/mol
Exact Mass470.38
IUPAC Name2-N-[[4-[[3-(2-bicyclo[2.2.1]heptanylamino)propylamino]methyl]cyclohexyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine
SMILESNc1cc(N2CCNCC2)nc(NCC2CCC(CNCCCNC3CC4CCC3C4)CC2)n1
InChIInChI=1S/C26H46N8/c27-24-16-25(34-12-10-28-11-13-34)33-26(32-24)31-18-20-4-2-19(3-5-20)17-29-8-1-9-30-23-15-21-6-7-22(23)14-21/h16,19-23,28-30H,1-15,17-18H2,(H3,27,31,32,33)
InChIKeyRERKMDHNWBSCMJ-UHFFFAOYSA-N
XLogP2.44
TPSA103.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.71
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-N-[[4-[[3-(2-bicyclo[2.2.1]heptanylamino)propylamino]methyl]cyclohexyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

4-N-(2-bicyclo[2.2.1]heptanyl)-6-piperazin-1-ylpyrimidine-2,4-diamine
CID 68543502
2-[9-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-6,9-diazaspiro[4.5]decan-6-yl]ethylphosphonic acid
CID 71255999
2-[5-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl dihydrogen phosphite
CID 121247760
2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[6-(2-diethoxyphosphorylethyl)-6,9-diazaspiro[4.5]decan-9-yl]pyrimidine-2,4-diamine
CID 89406381
3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]propylphosphonic acid
CID 70965723
6-[4-(2-ethoxyethyl)piperazin-1-yl]-2-N-[(4-methylcyclohexyl)methyl]pyrimidine-2,4-diamine
CID 143882686
2-[4-[6-amino-2-[[4-[3-[1-(2-cyclohexylethyl)cyclopropyl]propyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid
CID 161270000
6-piperazin-1-ylpyrimidine-2,4-diamine
CID 21363888
2-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanesulfonic acid;2-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethyl-ethoxyphosphinic acid;2-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid;3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]propylphosphonic acid;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[4-(2-diethoxyphosphorylethyl)piperazin-1-yl]pyrimidine-2,4-diamine
CID 161155543
2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[4-(1,1-dihydroxy-1λ5-phosphacyclopropen-2-yl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine
CID 118136602
N'-(2-bicyclo[2.2.1]heptanyl)propane-1,3-diamine
CID 61309746
2-methylsulfanyl-6-piperazin-1-ylpyrimidin-4-amine
CID 77231452

Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-[[3-(2-bicyclo[2.2.1]heptanylamino)propylamino]methyl]cyclohexyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[4-[[3-(2-bicyclo[2.2.1]heptanylamino)propylamino]methyl]cyclohexyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine (CID 76640212) is 2-N-[[4-[[3-(2-bicyclo[2.2.1]heptanylamino)propylamino]methyl]cyclohexyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[4-[[3-(2-bicyclo[2.2.1]heptanylamino)propylamino]methyl]cyclohexyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[4-[[3-(2-bicyclo[2.2.1]heptanylamino)propylamino]methyl]cyclohexyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine is Nc1cc(N2CCNCC2)nc(NCC2CCC(CNCCCNC3CC4CCC3C4)CC2)n1.
What is the InChIKey of 2-N-[[4-[[3-(2-bicyclo[2.2.1]heptanylamino)propylamino]methyl]cyclohexyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine?
The InChIKey is RERKMDHNWBSCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N8/c27-24-16-25(34-12-10-28-11-13-34)33-26(32-24)31-18-20-4-2-19(3-5-20)17-29-8-1-9-30-23-15-21-6-7-22(23)14-21/h16,19-23,28-30H,1-15,17-18H2,(H3,27,31,32,33).
What are the key properties of 2-N-[[4-[[3-(2-bicyclo[2.2.1]heptanylamino)propylamino]methyl]cyclohexyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine?
2-N-[[4-[[3-(2-bicyclo[2.2.1]heptanylamino)propylamino]methyl]cyclohexyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine has a molecular weight of 470.71 g/mol, XLogP of 2.44, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-[[3-(2-bicyclo[2.2.1]heptanylamino)propylamino]methyl]cyclohexyl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 76640212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).