[2-[5-[[5-(2-aminopropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate

C35H37FN6O4 — CID 59473787

IUPAC[2-[5-[[5-(2-aminopropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(C(C)(C)N)cn3)c(=O)n(C)c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C35H37FN6O4/c1-20(43)46-19-26-25(22-14-28(32(44)41(7)18-22)40-30-12-11-23(17-38-30)35(5,6)37)9-8-10-29(26)42-33(45)31-21(16-39-42)13-24(15-27(31)36)34(2,3)4/h8-18H,19,37H2,1-7H3,(H,38,40)
InChIKeyHOAUAVXYDCMEKE-UHFFFAOYSA-N
MW624.72 g/mol
LogP5.58
Rot. Bonds7

About [2-[5-[[5-(2-aminopropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate

[2-[5-[[5-(2-aminopropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate (PubChem CID 59473787) has the molecular formula C35H37FN6O4 and a molecular weight of 624.72 g/mol. Its IUPAC name is [2-[5-[[5-(2-aminopropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[2-[5-[[5-(2-aminopropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate
PubChem CID59473787
Molecular FormulaC35H37FN6O4
Molecular Weight624.72 g/mol
Exact Mass624.29
IUPAC Name[2-[5-[[5-(2-aminopropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(C(C)(C)N)cn3)c(=O)n(C)c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C35H37FN6O4/c1-20(43)46-19-26-25(22-14-28(32(44)41(7)18-22)40-30-12-11-23(17-38-30)35(5,6)37)9-8-10-29(26)42-33(45)31-21(16-39-42)13-24(15-27(31)36)34(2,3)4/h8-18H,19,37H2,1-7H3,(H,38,40)
InChIKeyHOAUAVXYDCMEKE-UHFFFAOYSA-N
XLogP5.58
TPSA134.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.72
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [2-[5-[[5-(2-aminopropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[5-[[5-(2-aminopropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate?
The IUPAC name of [2-[5-[[5-(2-aminopropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate (CID 59473787) is [2-[5-[[5-(2-aminopropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate.
What is the SMILES notation for [2-[5-[[5-(2-aminopropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate?
The canonical SMILES for [2-[5-[[5-(2-aminopropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3ccc(C(C)(C)N)cn3)c(=O)n(C)c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.
What is the InChIKey of [2-[5-[[5-(2-aminopropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate?
The InChIKey is HOAUAVXYDCMEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN6O4/c1-20(43)46-19-26-25(22-14-28(32(44)41(7)18-22)40-30-12-11-23(17-38-30)35(5,6)37)9-8-10-29(26)42-33(45)31-21(16-39-42)13-24(15-27(31)36)34(2,3)4/h8-18H,19,37H2,1-7H3,(H,38,40).
What are the key properties of [2-[5-[[5-(2-aminopropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate?
[2-[5-[[5-(2-aminopropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate has a molecular weight of 624.72 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[[5-(2-aminopropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate is sourced from PubChem (CID 59473787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).