1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidine-2-carboxylic acid

C22H22FN7O2 — CID 139367543

About 1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidine-2-carboxylic acid

1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 139367543) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is 1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 139367543
• Molecular Formula: C22H22FN7O2
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.18
• IUPAC Name: 1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidine-2-carboxylic acid
• SMILES: CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(N2CCCC2C(=O)O)cc(F)n1
• InChI: InChI=1S/C22H22FN7O2/c1-13-15-12-26-21(20-24-6-3-7-25-20)27-16(15)5-9-29(13)19-11-14(10-18(23)28-19)30-8-2-4-17(30)22(31)32/h3,6-7,10-13,17H,2,4-5,8-9H2,1H3,(H,31,32)
• InChIKey: RMJKXLCHRZAJHK-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 108.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidine-2-carboxylic acid (CID 139367543) is 1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidine-2-carboxylic acid is CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(N2CCCC2C(=O)O)cc(F)n1.

What is the InChIKey of 1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidine-2-carboxylic acid?

The InChIKey is RMJKXLCHRZAJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-13-15-12-26-21(20-24-6-3-7-25-20)27-16(15)5-9-29(13)19-11-14(10-18(23)28-19)30-8-2-4-17(30)22(31)32/h3,6-7,10-13,17H,2,4-5,8-9H2,1H3,(H,31,32).

What are the key properties of 1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidine-2-carboxylic acid?

1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 435.46 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139367543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).