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

C19H24ClFN6O3 — CID 155211106

IUPAC4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCN1c1nc(OCC2CCCN2C)nc2c(F)c(Cl)ncc12
InChIInChI=1S/C19H24ClFN6O3/c1-11-9-26(19(28)29)6-7-27(11)17-13-8-22-16(20)14(21)15(13)23-18(24-17)30-10-12-4-3-5-25(12)2/h8,11-12H,3-7,9-10H2,1-2H3,(H,28,29)
InChIKeyVPPHCLWXONGAGN-UHFFFAOYSA-N
MW438.89 g/mol
LogP2.48
Rot. Bonds4

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

4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 155211106) has the molecular formula C19H24ClFN6O3 and a molecular weight of 438.89 g/mol. Its IUPAC name is 4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
PubChem CID155211106
Molecular FormulaC19H24ClFN6O3
Molecular Weight438.89 g/mol
Exact Mass438.16
IUPAC Name4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCN1c1nc(OCC2CCCN2C)nc2c(F)c(Cl)ncc12
InChIInChI=1S/C19H24ClFN6O3/c1-11-9-26(19(28)29)6-7-27(11)17-13-8-22-16(20)14(21)15(13)23-18(24-17)30-10-12-4-3-5-25(12)2/h8,11-12H,3-7,9-10H2,1-2H3,(H,28,29)
InChIKeyVPPHCLWXONGAGN-UHFFFAOYSA-N
XLogP2.48
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid with MolForge

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

Launch Full Analysis

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]-3-methylpiperazine-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]-3-methylpiperazine-1-carboxylic acid (CID 155211106) is 4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-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]-3-methylpiperazine-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]-3-methylpiperazine-1-carboxylic acid is CC1CN(C(=O)O)CCN1c1nc(OCC2CCCN2C)nc2c(F)c(Cl)ncc12.
What is the InChIKey of 4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is VPPHCLWXONGAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN6O3/c1-11-9-26(19(28)29)6-7-27(11)17-13-8-22-16(20)14(21)15(13)23-18(24-17)30-10-12-4-3-5-25(12)2/h8,11-12H,3-7,9-10H2,1-2H3,(H,28,29).
What are the key properties of 4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
4-[7-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 438.89 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 155211106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).