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

C31H57N8O3P — CID 71255999

IUPAC2-[9-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-6,9-diazaspiro[4.5]decan-6-yl]ethylphosphonic acid
SMILESNc1cc(N2CCN(CCP(=O)(O)O)C3(CCCC3)C2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1
InChIInChI=1S/C31H57N8O3P/c32-28-21-29(38-17-18-39(19-20-43(40,41)42)31(24-38)13-4-5-14-31)37-30(36-28)35-23-26-11-9-25(10-12-26)22-33-15-6-16-34-27-7-2-1-3-8-27/h21,25-27,33-34H,1-20,22-24H2,(H2,40,41,42)(H3,32,35,36,37)
InChIKeyJFUCZDDUZSWQKR-UHFFFAOYSA-N
MW620.82 g/mol
LogP3.79
Rot. Bonds14

About 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

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 (PubChem CID 71255999) has the molecular formula C31H57N8O3P and a molecular weight of 620.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[9-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-6,9-diazaspiro[4.5]decan-6-yl]ethylphosphonic acid
PubChem CID71255999
Molecular FormulaC31H57N8O3P
Molecular Weight620.82 g/mol
Exact Mass620.43
IUPAC Name2-[9-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-6,9-diazaspiro[4.5]decan-6-yl]ethylphosphonic acid
SMILESNc1cc(N2CCN(CCP(=O)(O)O)C3(CCCC3)C2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1
InChIInChI=1S/C31H57N8O3P/c32-28-21-29(38-17-18-39(19-20-43(40,41)42)31(24-38)13-4-5-14-31)37-30(36-28)35-23-26-11-9-25(10-12-26)22-33-15-6-16-34-27-7-2-1-3-8-27/h21,25-27,33-34H,1-20,22-24H2,(H2,40,41,42)(H3,32,35,36,37)
InChIKeyJFUCZDDUZSWQKR-UHFFFAOYSA-N
XLogP3.79
TPSA151.90 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.82
LogP ≤ 53.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1cc(N2CCN(CCP(=O)(O)O)C3(CCCC3)C2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1.
What is the InChIKey of 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?
The InChIKey is JFUCZDDUZSWQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57N8O3P/c32-28-21-29(38-17-18-39(19-20-43(40,41)42)31(24-38)13-4-5-14-31)37-30(36-28)35-23-26-11-9-25(10-12-26)22-33-15-6-16-34-27-7-2-1-3-8-27/h21,25-27,33-34H,1-20,22-24H2,(H2,40,41,42)(H3,32,35,36,37).
What are the key properties of 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?
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 has a molecular weight of 620.82 g/mol, XLogP of 3.79, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71255999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).