(2S)-6-[5-[(5-oxo-2-phenyl-6H-pyrimido[4,5-d]pyridazin-4-yl)amino]-2-pyridinyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C25H23N7O3 — CID 135353057

About (2S)-6-[5-[(5-oxo-2-phenyl-6H-pyrimido[4,5-d]pyridazin-4-yl)amino]-2-pyridinyl]-6-azaspiro[2.5]octane-2-carboxylic acid

(2S)-6-[5-[(5-oxo-2-phenyl-6H-pyrimido[4,5-d]pyridazin-4-yl)amino]-2-pyridinyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 135353057) has the molecular formula C25H23N7O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is (2S)-6-[5-[(5-oxo-2-phenyl-6H-pyrimido[4,5-d]pyridazin-4-yl)amino]-2-pyridinyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-6-[5-[(5-oxo-2-phenyl-6H-pyrimido[4,5-d]pyridazin-4-yl)amino]-2-pyridinyl]-6-azaspiro[2.5]octane-2-carboxylic acid
• PubChem CID: 135353057
• Molecular Formula: C25H23N7O3
• Molecular Weight: 469.51 g/mol
• Exact Mass: 469.19
• IUPAC Name: (2S)-6-[5-[(5-oxo-2-phenyl-6H-pyrimido[4,5-d]pyridazin-4-yl)amino]-2-pyridinyl]-6-azaspiro[2.5]octane-2-carboxylic acid
• SMILES: O=C(O)[C@H]1CC12CCN(c1ccc(Nc3nc(-c4ccccc4)nc4cn[nH]c(=O)c34)cn1)CC2
• InChI: InChI=1S/C25H23N7O3/c33-23-20-18(14-27-31-23)29-21(15-4-2-1-3-5-15)30-22(20)28-16-6-7-19(26-13-16)32-10-8-25(9-11-32)12-17(25)24(34)35/h1-7,13-14,17H,8-12H2,(H,31,33)(H,34,35)(H,28,29,30)/t17-/m1/s1
• InChIKey: PTQNCXIPYONQTD-QGZVFWFLSA-N
• XLogP: 3.21
• TPSA: 136.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.51
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[5-[(5-oxo-2-phenyl-6H-pyrimido[4,5-d]pyridazin-4-yl)amino]-2-pyridinyl]-6-azaspiro[2.5]octane-2-carboxylic acid?

The IUPAC name of (2S)-6-[5-[(5-oxo-2-phenyl-6H-pyrimido[4,5-d]pyridazin-4-yl)amino]-2-pyridinyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 135353057) is (2S)-6-[5-[(5-oxo-2-phenyl-6H-pyrimido[4,5-d]pyridazin-4-yl)amino]-2-pyridinyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

What is the SMILES notation for (2S)-6-[5-[(5-oxo-2-phenyl-6H-pyrimido[4,5-d]pyridazin-4-yl)amino]-2-pyridinyl]-6-azaspiro[2.5]octane-2-carboxylic acid?

The canonical SMILES for (2S)-6-[5-[(5-oxo-2-phenyl-6H-pyrimido[4,5-d]pyridazin-4-yl)amino]-2-pyridinyl]-6-azaspiro[2.5]octane-2-carboxylic acid is O=C(O)[C@H]1CC12CCN(c1ccc(Nc3nc(-c4ccccc4)nc4cn[nH]c(=O)c34)cn1)CC2.

What is the InChIKey of (2S)-6-[5-[(5-oxo-2-phenyl-6H-pyrimido[4,5-d]pyridazin-4-yl)amino]-2-pyridinyl]-6-azaspiro[2.5]octane-2-carboxylic acid?

The InChIKey is PTQNCXIPYONQTD-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H23N7O3/c33-23-20-18(14-27-31-23)29-21(15-4-2-1-3-5-15)30-22(20)28-16-6-7-19(26-13-16)32-10-8-25(9-11-32)12-17(25)24(34)35/h1-7,13-14,17H,8-12H2,(H,31,33)(H,34,35)(H,28,29,30)/t17-/m1/s1.

What are the key properties of (2S)-6-[5-[(5-oxo-2-phenyl-6H-pyrimido[4,5-d]pyridazin-4-yl)amino]-2-pyridinyl]-6-azaspiro[2.5]octane-2-carboxylic acid?

(2S)-6-[5-[(5-oxo-2-phenyl-6H-pyrimido[4,5-d]pyridazin-4-yl)amino]-2-pyridinyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 469.51 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[5-[(5-oxo-2-phenyl-6H-pyrimido[4,5-d]pyridazin-4-yl)amino]-2-pyridinyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 135353057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).