2-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidine-6-carboxylic acid

C26H28FN7O3 — CID 172750280

About 2-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidine-6-carboxylic acid

2-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidine-6-carboxylic acid (PubChem CID 172750280) has the molecular formula C26H28FN7O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is 2-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 172750280
• Molecular Formula: C26H28FN7O3
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.22
• IUPAC Name: 2-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidine-6-carboxylic acid
• SMILES: CC(C)N1CCN(c2ccc(-c3cc(-c4ncc5c(n4)CCN(C(=O)O)C5=O)c(N)nc3F)cc2)CC1
• InChI: InChI=1S/C26H28FN7O3/c1-15(2)32-9-11-33(12-10-32)17-5-3-16(4-6-17)18-13-19(23(28)31-22(18)27)24-29-14-20-21(30-24)7-8-34(25(20)35)26(36)37/h3-6,13-15H,7-12H2,1-2H3,(H2,28,31)(H,36,37)
• InChIKey: KGVBBKFVSYWSKB-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 128.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
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 2-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 2-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidine-6-carboxylic acid (CID 172750280) is 2-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 2-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 2-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidine-6-carboxylic acid is CC(C)N1CCN(c2ccc(-c3cc(-c4ncc5c(n4)CCN(C(=O)O)C5=O)c(N)nc3F)cc2)CC1.

What is the InChIKey of 2-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is KGVBBKFVSYWSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O3/c1-15(2)32-9-11-33(12-10-32)17-5-3-16(4-6-17)18-13-19(23(28)31-22(18)27)24-29-14-20-21(30-24)7-8-34(25(20)35)26(36)37/h3-6,13-15H,7-12H2,1-2H3,(H2,28,31)(H,36,37).

What are the key properties of 2-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidine-6-carboxylic acid?

2-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 505.55 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 172750280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).