6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]phthalazin-1-one

C30H32FN9O3 — CID 71258994

About 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]phthalazin-1-one

6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]phthalazin-1-one (PubChem CID 71258994) has the molecular formula C30H32FN9O3 and a molecular weight of 585.64 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]phthalazin-1-one.

Molecular Properties

• Compound Name: 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]phthalazin-1-one
• PubChem CID: 71258994
• Molecular Formula: C30H32FN9O3
• Molecular Weight: 585.64 g/mol
• Exact Mass: 585.26
• IUPAC Name: 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]phthalazin-1-one
• SMILES: Cc1c(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)n[nH]c(=O)c1Nc1cc2n(n1)CCN(C)C2
• InChI: InChI=1S/C30H32FN9O3/c1-16-25(35-36-28(42)26(16)34-23-12-19-14-38(5)8-9-39(19)37-23)20-6-7-32-27(21(20)15-41)40-29(43)24-17(13-33-40)10-18(11-22(24)31)30(2,3)4/h6-7,10-13,41H,8-9,14-15H2,1-5H3,(H,36,42)(H,34,35,37)
• InChIKey: GNKDJXNNSQUNAV-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 146.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.64
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]phthalazin-1-one?

The IUPAC name of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]phthalazin-1-one (CID 71258994) is 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]phthalazin-1-one.

What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]phthalazin-1-one?

The canonical SMILES for 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]phthalazin-1-one is Cc1c(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)n[nH]c(=O)c1Nc1cc2n(n1)CCN(C)C2.

What is the InChIKey of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]phthalazin-1-one?

The InChIKey is GNKDJXNNSQUNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN9O3/c1-16-25(35-36-28(42)26(16)34-23-12-19-14-38(5)8-9-39(19)37-23)20-6-7-32-27(21(20)15-41)40-29(43)24-17(13-33-40)10-18(11-22(24)31)30(2,3)4/h6-7,10-13,41H,8-9,14-15H2,1-5H3,(H,36,42)(H,34,35,37).

What are the key properties of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]phthalazin-1-one?

6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]phthalazin-1-one has a molecular weight of 585.64 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]phthalazin-1-one is sourced from PubChem (CID 71258994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).