3-diethoxyphosphoryl-N-[[7-methoxy-2-(oxan-2-yl)pyrazolo[4,3-d]pyrimidin-3-yl]methyl]propan-1-amine

C19H32N5O5P — CID 89155884

IUPAC3-diethoxyphosphoryl-N-[[7-methoxy-2-(oxan-2-yl)pyrazolo[4,3-d]pyrimidin-3-yl]methyl]propan-1-amine
SMILESCCOP(=O)(CCCNCc1c2ncnc(OC)c2nn1C1CCCCO1)OCC
InChIInChI=1S/C19H32N5O5P/c1-4-28-30(25,29-5-2)12-8-10-20-13-15-17-18(19(26-3)22-14-21-17)23-24(15)16-9-6-7-11-27-16/h14,16,20H,4-13H2,1-3H3
InChIKeyKHOMTEDLCKXRJT-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.28
Rot. Bonds12

About 3-diethoxyphosphoryl-N-[[7-methoxy-2-(oxan-2-yl)pyrazolo[4,3-d]pyrimidin-3-yl]methyl]propan-1-amine

3-diethoxyphosphoryl-N-[[7-methoxy-2-(oxan-2-yl)pyrazolo[4,3-d]pyrimidin-3-yl]methyl]propan-1-amine (PubChem CID 89155884) has the molecular formula C19H32N5O5P and a molecular weight of 441.47 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-N-[[7-methoxy-2-(oxan-2-yl)pyrazolo[4,3-d]pyrimidin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-diethoxyphosphoryl-N-[[7-methoxy-2-(oxan-2-yl)pyrazolo[4,3-d]pyrimidin-3-yl]methyl]propan-1-amine
PubChem CID89155884
Molecular FormulaC19H32N5O5P
Molecular Weight441.47 g/mol
Exact Mass441.21
IUPAC Name3-diethoxyphosphoryl-N-[[7-methoxy-2-(oxan-2-yl)pyrazolo[4,3-d]pyrimidin-3-yl]methyl]propan-1-amine
SMILESCCOP(=O)(CCCNCc1c2ncnc(OC)c2nn1C1CCCCO1)OCC
InChIInChI=1S/C19H32N5O5P/c1-4-28-30(25,29-5-2)12-8-10-20-13-15-17-18(19(26-3)22-14-21-17)23-24(15)16-9-6-7-11-27-16/h14,16,20H,4-13H2,1-3H3
InChIKeyKHOMTEDLCKXRJT-UHFFFAOYSA-N
XLogP3.28
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-diethoxyphosphoryl-N-[[7-methoxy-2-(oxan-2-yl)pyrazolo[4,3-d]pyrimidin-3-yl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(hydroxymethyl)-1-[[7-methoxy-2-(oxan-2-yl)pyrazolo[4,3-d]pyrimidin-3-yl]methyl]pyrrolidin-3-ol
CID 72825525
3-bromo-7-methoxy-1-(oxan-2-yl)pyrazolo[4,5-d]pyrimidine
CID 558926
2-cyclohexyl-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine
CID 60919921
3-bromo-4-methoxy-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine
CID 121228857
4-methoxy-1-(oxan-2-yl)benzimidazole-5-carbaldehyde
CID 86694690
2-cyclohexyloxy-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine
CID 63824614
2-methoxy-N-[4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide
CID 71578227
5-ethyl-4-formyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid
CID 121484887
4-chloro-5-cyclopentyl-6-methoxy-2-(oxan-2-yl)pyridazin-3-one
CID 68988720
N-methyl-1-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methanamine;4-[9-(oxan-2-yl)purin-6-yl]benzaldehyde
CID 157497420
6-methyl-9-(oxan-2-yl)purine-8-carbaldehyde
CID 153403283
ethyl-dimethyl-[2-(oxan-2-yl)pyrazol-3-yl]-λ4-sulfane
CID 153353020

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-N-[[7-methoxy-2-(oxan-2-yl)pyrazolo[4,3-d]pyrimidin-3-yl]methyl]propan-1-amine?
The IUPAC name of 3-diethoxyphosphoryl-N-[[7-methoxy-2-(oxan-2-yl)pyrazolo[4,3-d]pyrimidin-3-yl]methyl]propan-1-amine (CID 89155884) is 3-diethoxyphosphoryl-N-[[7-methoxy-2-(oxan-2-yl)pyrazolo[4,3-d]pyrimidin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-diethoxyphosphoryl-N-[[7-methoxy-2-(oxan-2-yl)pyrazolo[4,3-d]pyrimidin-3-yl]methyl]propan-1-amine?
The canonical SMILES for 3-diethoxyphosphoryl-N-[[7-methoxy-2-(oxan-2-yl)pyrazolo[4,3-d]pyrimidin-3-yl]methyl]propan-1-amine is CCOP(=O)(CCCNCc1c2ncnc(OC)c2nn1C1CCCCO1)OCC.
What is the InChIKey of 3-diethoxyphosphoryl-N-[[7-methoxy-2-(oxan-2-yl)pyrazolo[4,3-d]pyrimidin-3-yl]methyl]propan-1-amine?
The InChIKey is KHOMTEDLCKXRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N5O5P/c1-4-28-30(25,29-5-2)12-8-10-20-13-15-17-18(19(26-3)22-14-21-17)23-24(15)16-9-6-7-11-27-16/h14,16,20H,4-13H2,1-3H3.
What are the key properties of 3-diethoxyphosphoryl-N-[[7-methoxy-2-(oxan-2-yl)pyrazolo[4,3-d]pyrimidin-3-yl]methyl]propan-1-amine?
3-diethoxyphosphoryl-N-[[7-methoxy-2-(oxan-2-yl)pyrazolo[4,3-d]pyrimidin-3-yl]methyl]propan-1-amine has a molecular weight of 441.47 g/mol, XLogP of 3.28, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-N-[[7-methoxy-2-(oxan-2-yl)pyrazolo[4,3-d]pyrimidin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 89155884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).