2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid

C13H17N4O4P — CID 177376252

IUPAC2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid
SMILESO=c1ccc2c(N3CCC(CCP(=O)(O)O)C3)ncnc2[nH]1
InChIInChI=1S/C13H17N4O4P/c18-11-2-1-10-12(16-11)14-8-15-13(10)17-5-3-9(7-17)4-6-22(19,20)21/h1-2,8-9H,3-7H2,(H2,19,20,21)(H,14,15,16,18)
InChIKeyHGBZXSNMVHWBAH-UHFFFAOYSA-N
MW324.28 g/mol
LogP0.71
Rot. Bonds4

About 2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid

2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid (PubChem CID 177376252) has the molecular formula C13H17N4O4P and a molecular weight of 324.28 g/mol. Its IUPAC name is 2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid
PubChem CID177376252
Molecular FormulaC13H17N4O4P
Molecular Weight324.28 g/mol
Exact Mass324.10
IUPAC Name2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid
SMILESO=c1ccc2c(N3CCC(CCP(=O)(O)O)C3)ncnc2[nH]1
InChIInChI=1S/C13H17N4O4P/c18-11-2-1-10-12(16-11)14-8-15-13(10)17-5-3-9(7-17)4-6-22(19,20)21/h1-2,8-9H,3-7H2,(H2,19,20,21)(H,14,15,16,18)
InChIKeyHGBZXSNMVHWBAH-UHFFFAOYSA-N
XLogP0.71
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid 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

2-[1-(7-fluoro-8-propan-2-yloxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid
CID 165150097
2-[1-[7-(2-methylpropoxy)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid
CID 138468207
2-[1-([1,3]dioxolo[4,5-g]quinazolin-8-yl)piperidin-4-yl]ethylphosphonic acid
CID 138468657
N-cyclopropyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 141448653
4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]quinazoline-7-carboxylic acid
CID 114797984
2-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]ethyl-methylphosphinic acid
CID 170032979
4-[3-(2-chloroethyl)pyrrolidin-1-yl]quinazoline
CID 114800924
1-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol
CID 138031312
2-[1-[6-(methylamino)-5-propylpyrimidin-4-yl]pyrrolidin-3-yl]ethanol
CID 114802835
3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1H-imidazol-2-one
CID 174680205
[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol
CID 70704970
N-(oxan-4-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 165431568

Frequently Asked Questions

What is the IUPAC name of 2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid?
The IUPAC name of 2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid (CID 177376252) is 2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid?
The canonical SMILES for 2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid is O=c1ccc2c(N3CCC(CCP(=O)(O)O)C3)ncnc2[nH]1.
What is the InChIKey of 2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid?
The InChIKey is HGBZXSNMVHWBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N4O4P/c18-11-2-1-10-12(16-11)14-8-15-13(10)17-5-3-9(7-17)4-6-22(19,20)21/h1-2,8-9H,3-7H2,(H2,19,20,21)(H,14,15,16,18).
What are the key properties of 2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid?
2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid has a molecular weight of 324.28 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid is sourced from PubChem (CID 177376252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).