4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

C20H23ClFN7O3 — CID 155211027

IUPAC4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCN1CCCC1COc1nc(N2CCN(C(=O)O)C(CC#N)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C20H23ClFN7O3/c1-27-6-2-3-13(27)11-32-19-25-16-14(9-24-17(21)15(16)22)18(26-19)28-7-8-29(20(30)31)12(10-28)4-5-23/h9,12-13H,2-4,6-8,10-11H2,1H3,(H,30,31)
InChIKeyLEWUXLMWZBVGKK-UHFFFAOYSA-N
MW463.90 g/mol
LogP2.37
Rot. Bonds5

About 4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 155211027) has the molecular formula C20H23ClFN7O3 and a molecular weight of 463.90 g/mol. Its IUPAC name is 4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
PubChem CID155211027
Molecular FormulaC20H23ClFN7O3
Molecular Weight463.90 g/mol
Exact Mass463.15
IUPAC Name4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCN1CCCC1COc1nc(N2CCN(C(=O)O)C(CC#N)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C20H23ClFN7O3/c1-27-6-2-3-13(27)11-32-19-25-16-14(9-24-17(21)15(16)22)18(26-19)28-7-8-29(20(30)31)12(10-28)4-5-23/h9,12-13H,2-4,6-8,10-11H2,1H3,(H,30,31)
InChIKeyLEWUXLMWZBVGKK-UHFFFAOYSA-N
XLogP2.37
TPSA118.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 155211027) is 4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is CN1CCCC1COc1nc(N2CCN(C(=O)O)C(CC#N)C2)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of 4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The InChIKey is LEWUXLMWZBVGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN7O3/c1-27-6-2-3-13(27)11-32-19-25-16-14(9-24-17(21)15(16)22)18(26-19)28-7-8-29(20(30)31)12(10-28)4-5-23/h9,12-13H,2-4,6-8,10-11H2,1H3,(H,30,31).
What are the key properties of 4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 463.90 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 155211027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).