2-[4-[6-amino-2-[[4-[3-[1-(2-cyclohexylethyl)cyclopropyl]propyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid

C31H55N6O3P — CID 161270000

IUPAC2-[4-[6-amino-2-[[4-[3-[1-(2-cyclohexylethyl)cyclopropyl]propyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid
SMILESNc1cc(N2CCN(CCP(=O)(O)O)CC2)nc(NCC2CCC(CCCC3(CCC4CCCCC4)CC3)CC2)n1
InChIInChI=1S/C31H55N6O3P/c32-28-23-29(37-19-17-36(18-20-37)21-22-41(38,39)40)35-30(34-28)33-24-27-10-8-26(9-11-27)7-4-13-31(15-16-31)14-12-25-5-2-1-3-6-25/h23,25-27H,1-22,24H2,(H2,38,39,40)(H3,32,33,34,35)
InChIKeyMTYUQBUXTTYLTN-UHFFFAOYSA-N
MW590.79 g/mol
LogP5.89
Rot. Bonds14

About 2-[4-[6-amino-2-[[4-[3-[1-(2-cyclohexylethyl)cyclopropyl]propyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid

2-[4-[6-amino-2-[[4-[3-[1-(2-cyclohexylethyl)cyclopropyl]propyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid (PubChem CID 161270000) has the molecular formula C31H55N6O3P and a molecular weight of 590.79 g/mol. Its IUPAC name is 2-[4-[6-amino-2-[[4-[3-[1-(2-cyclohexylethyl)cyclopropyl]propyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[4-[6-amino-2-[[4-[3-[1-(2-cyclohexylethyl)cyclopropyl]propyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid
PubChem CID161270000
Molecular FormulaC31H55N6O3P
Molecular Weight590.79 g/mol
Exact Mass590.41
IUPAC Name2-[4-[6-amino-2-[[4-[3-[1-(2-cyclohexylethyl)cyclopropyl]propyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid
SMILESNc1cc(N2CCN(CCP(=O)(O)O)CC2)nc(NCC2CCC(CCCC3(CCC4CCCCC4)CC3)CC2)n1
InChIInChI=1S/C31H55N6O3P/c32-28-23-29(37-19-17-36(18-20-37)21-22-41(38,39)40)35-30(34-28)33-24-27-10-8-26(9-11-27)7-4-13-31(15-16-31)14-12-25-5-2-1-3-6-25/h23,25-27H,1-22,24H2,(H2,38,39,40)(H3,32,33,34,35)
InChIKeyMTYUQBUXTTYLTN-UHFFFAOYSA-N
XLogP5.89
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.79
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[6-amino-2-[[4-[3-[1-(2-cyclohexylethyl)cyclopropyl]propyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-amino-2-[[4-[3-[1-(2-cyclohexylethyl)cyclopropyl]propyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid?
The IUPAC name of 2-[4-[6-amino-2-[[4-[3-[1-(2-cyclohexylethyl)cyclopropyl]propyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid (CID 161270000) is 2-[4-[6-amino-2-[[4-[3-[1-(2-cyclohexylethyl)cyclopropyl]propyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[4-[6-amino-2-[[4-[3-[1-(2-cyclohexylethyl)cyclopropyl]propyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid?
The canonical SMILES for 2-[4-[6-amino-2-[[4-[3-[1-(2-cyclohexylethyl)cyclopropyl]propyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid is Nc1cc(N2CCN(CCP(=O)(O)O)CC2)nc(NCC2CCC(CCCC3(CCC4CCCCC4)CC3)CC2)n1.
What is the InChIKey of 2-[4-[6-amino-2-[[4-[3-[1-(2-cyclohexylethyl)cyclopropyl]propyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid?
The InChIKey is MTYUQBUXTTYLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55N6O3P/c32-28-23-29(37-19-17-36(18-20-37)21-22-41(38,39)40)35-30(34-28)33-24-27-10-8-26(9-11-27)7-4-13-31(15-16-31)14-12-25-5-2-1-3-6-25/h23,25-27H,1-22,24H2,(H2,38,39,40)(H3,32,33,34,35).
What are the key properties of 2-[4-[6-amino-2-[[4-[3-[1-(2-cyclohexylethyl)cyclopropyl]propyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid?
2-[4-[6-amino-2-[[4-[3-[1-(2-cyclohexylethyl)cyclopropyl]propyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid has a molecular weight of 590.79 g/mol, XLogP of 5.89, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-amino-2-[[4-[3-[1-(2-cyclohexylethyl)cyclopropyl]propyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid is sourced from PubChem (CID 161270000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).