4-[[2-[3-(diethoxyphosphorylmethyl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol

C25H35N4O4P — CID 88570553

IUPAC4-[[2-[3-(diethoxyphosphorylmethyl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol
SMILESCCOP(=O)(Cc1cccc(Nc2nccc(NC3C4CC5CC3CC(O)(C5)C4)n2)c1)OCC
InChIInChI=1S/C25H35N4O4P/c1-3-32-34(31,33-4-2)16-17-6-5-7-21(12-17)27-24-26-9-8-22(29-24)28-23-19-10-18-11-20(23)15-25(30,13-18)14-19/h5-9,12,18-20,23,30H,3-4,10-11,13-16H2,1-2H3,(H2,26,27,28,29)
InChIKeyWZJOLTILTUMAMP-UHFFFAOYSA-N
MW486.55 g/mol
LogP5.34
Rot. Bonds10

About 4-[[2-[3-(diethoxyphosphorylmethyl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol

4-[[2-[3-(diethoxyphosphorylmethyl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol (PubChem CID 88570553) has the molecular formula C25H35N4O4P and a molecular weight of 486.55 g/mol. Its IUPAC name is 4-[[2-[3-(diethoxyphosphorylmethyl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol.

Molecular Properties

Compound Name4-[[2-[3-(diethoxyphosphorylmethyl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol
PubChem CID88570553
Molecular FormulaC25H35N4O4P
Molecular Weight486.55 g/mol
Exact Mass486.24
IUPAC Name4-[[2-[3-(diethoxyphosphorylmethyl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol
SMILESCCOP(=O)(Cc1cccc(Nc2nccc(NC3C4CC5CC3CC(O)(C5)C4)n2)c1)OCC
InChIInChI=1S/C25H35N4O4P/c1-3-32-34(31,33-4-2)16-17-6-5-7-21(12-17)27-24-26-9-8-22(29-24)28-23-19-10-18-11-20(23)15-25(30,13-18)14-19/h5-9,12,18-20,23,30H,3-4,10-11,13-16H2,1-2H3,(H2,26,27,28,29)
InChIKeyWZJOLTILTUMAMP-UHFFFAOYSA-N
XLogP5.34
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(diethoxyphosphorylmethyl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol?
The IUPAC name of 4-[[2-[3-(diethoxyphosphorylmethyl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol (CID 88570553) is 4-[[2-[3-(diethoxyphosphorylmethyl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol.
What is the SMILES notation for 4-[[2-[3-(diethoxyphosphorylmethyl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol?
The canonical SMILES for 4-[[2-[3-(diethoxyphosphorylmethyl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol is CCOP(=O)(Cc1cccc(Nc2nccc(NC3C4CC5CC3CC(O)(C5)C4)n2)c1)OCC.
What is the InChIKey of 4-[[2-[3-(diethoxyphosphorylmethyl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol?
The InChIKey is WZJOLTILTUMAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N4O4P/c1-3-32-34(31,33-4-2)16-17-6-5-7-21(12-17)27-24-26-9-8-22(29-24)28-23-19-10-18-11-20(23)15-25(30,13-18)14-19/h5-9,12,18-20,23,30H,3-4,10-11,13-16H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 4-[[2-[3-(diethoxyphosphorylmethyl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol?
4-[[2-[3-(diethoxyphosphorylmethyl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol has a molecular weight of 486.55 g/mol, XLogP of 5.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(diethoxyphosphorylmethyl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol is sourced from PubChem (CID 88570553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).