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

C34H37FN8O4 — CID 86684042

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

6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one (PubChem CID 86684042) has the molecular formula C34H37FN8O4 and a molecular weight of 640.72 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one.

Molecular Properties

• Compound Name: 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one
• PubChem CID: 86684042
• Molecular Formula: C34H37FN8O4
• Molecular Weight: 640.72 g/mol
• Exact Mass: 640.29
• IUPAC Name: 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one
• SMILES: CC(C)C(=O)N1CCn2nc(Nc3cc(-c4ccnc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)cn(C)c3=O)cc2C1
• InChI: InChI=1S/C34H37FN8O4/c1-19(2)31(45)41-9-10-42-23(17-41)14-28(39-42)38-27-12-21(16-40(6)32(27)46)24-7-8-36-30(25(24)18-44)43-33(47)29-20(15-37-43)11-22(13-26(29)35)34(3,4)5/h7-8,11-16,19,44H,9-10,17-18H2,1-6H3,(H,38,39)
• InChIKey: OAWYCNYHAAVHMT-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 140.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.72
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one (CID 86684042) is 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one.

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

The canonical SMILES for 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one is CC(C)C(=O)N1CCn2nc(Nc3cc(-c4ccnc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)cn(C)c3=O)cc2C1.

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

The InChIKey is OAWYCNYHAAVHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN8O4/c1-19(2)31(45)41-9-10-42-23(17-41)14-28(39-42)38-27-12-21(16-40(6)32(27)46)24-7-8-36-30(25(24)18-44)43-33(47)29-20(15-37-43)11-22(13-26(29)35)34(3,4)5/h7-8,11-16,19,44H,9-10,17-18H2,1-6H3,(H,38,39).

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

6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one has a molecular weight of 640.72 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 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-[1-methyl-5-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one is sourced from PubChem (CID 86684042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).