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

C35H65N8O3P — CID 89406381

IUPAC2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[6-(2-diethoxyphosphorylethyl)-6,9-diazaspiro[4.5]decan-9-yl]pyrimidine-2,4-diamine
SMILESCCOP(=O)(CCN1CCN(c2cc(N)nc(NCC3CCC(CNCCCNC4CCCCC4)CC3)n2)CC12CCCC2)OCC
InChIInChI=1S/C35H65N8O3P/c1-3-45-47(44,46-4-2)24-23-43-22-21-42(28-35(43)17-8-9-18-35)33-25-32(36)40-34(41-33)39-27-30-15-13-29(14-16-30)26-37-19-10-20-38-31-11-6-5-7-12-31/h25,29-31,37-38H,3-24,26-28H2,1-2H3,(H3,36,39,40,41)
InChIKeyRSARXTGDJLFFRR-UHFFFAOYSA-N
MW676.93 g/mol
LogP5.88
Rot. Bonds18

About 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

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 (PubChem CID 89406381) has the molecular formula C35H65N8O3P and a molecular weight of 676.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[6-(2-diethoxyphosphorylethyl)-6,9-diazaspiro[4.5]decan-9-yl]pyrimidine-2,4-diamine
PubChem CID89406381
Molecular FormulaC35H65N8O3P
Molecular Weight676.93 g/mol
Exact Mass676.49
IUPAC Name2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[6-(2-diethoxyphosphorylethyl)-6,9-diazaspiro[4.5]decan-9-yl]pyrimidine-2,4-diamine
SMILESCCOP(=O)(CCN1CCN(c2cc(N)nc(NCC3CCC(CNCCCNC4CCCCC4)CC3)n2)CC12CCCC2)OCC
InChIInChI=1S/C35H65N8O3P/c1-3-45-47(44,46-4-2)24-23-43-22-21-42(28-35(43)17-8-9-18-35)33-25-32(36)40-34(41-33)39-27-30-15-13-29(14-16-30)26-37-19-10-20-38-31-11-6-5-7-12-31/h25,29-31,37-38H,3-24,26-28H2,1-2H3,(H3,36,39,40,41)
InChIKeyRSARXTGDJLFFRR-UHFFFAOYSA-N
XLogP5.88
TPSA129.90 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.93
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOP(=O)(CCN1CCN(c2cc(N)nc(NCC3CCC(CNCCCNC4CCCCC4)CC3)n2)CC12CCCC2)OCC.
What is the InChIKey of 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?
The InChIKey is RSARXTGDJLFFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H65N8O3P/c1-3-45-47(44,46-4-2)24-23-43-22-21-42(28-35(43)17-8-9-18-35)33-25-32(36)40-34(41-33)39-27-30-15-13-29(14-16-30)26-37-19-10-20-38-31-11-6-5-7-12-31/h25,29-31,37-38H,3-24,26-28H2,1-2H3,(H3,36,39,40,41).
What are the key properties of 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?
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 has a molecular weight of 676.93 g/mol, XLogP of 5.88, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89406381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).