2-[3-[5-[[5-[(3-aminopyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one

C35H38FN7O3 — CID 46908803

IUPAC2-[3-[5-[[5-[(3-aminopyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(CN3CCC(N)C3)cn2)c1=O
InChIInChI=1S/C35H38FN7O3/c1-35(2,3)24-12-22-16-39-43(34(46)32(22)28(36)14-24)30-7-5-6-26(27(30)20-44)23-13-29(33(45)41(4)18-23)40-31-9-8-21(15-38-31)17-42-11-10-25(37)19-42/h5-9,12-16,18,25,44H,10-11,17,19-20,37H2,1-4H3,(H,38,40)
InChIKeyXRONIZMXOMMTPX-UHFFFAOYSA-N
MW623.73 g/mol
LogP4.35
Rot. Bonds7

About 2-[3-[5-[[5-[(3-aminopyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one

2-[3-[5-[[5-[(3-aminopyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one (PubChem CID 46908803) has the molecular formula C35H38FN7O3 and a molecular weight of 623.73 g/mol. Its IUPAC name is 2-[3-[5-[[5-[(3-aminopyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one.

Molecular Properties

Compound Name2-[3-[5-[[5-[(3-aminopyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
PubChem CID46908803
Molecular FormulaC35H38FN7O3
Molecular Weight623.73 g/mol
Exact Mass623.30
IUPAC Name2-[3-[5-[[5-[(3-aminopyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(CN3CCC(N)C3)cn2)c1=O
InChIInChI=1S/C35H38FN7O3/c1-35(2,3)24-12-22-16-39-43(34(46)32(22)28(36)14-24)30-7-5-6-26(27(30)20-44)23-13-29(33(45)41(4)18-23)40-31-9-8-21(15-38-31)17-42-11-10-25(37)19-42/h5-9,12-16,18,25,44H,10-11,17,19-20,37H2,1-4H3,(H,38,40)
InChIKeyXRONIZMXOMMTPX-UHFFFAOYSA-N
XLogP4.35
TPSA131.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.73
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[5-[[5-[(3-aminopyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[5-[(3-aminopyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The IUPAC name of 2-[3-[5-[[5-[(3-aminopyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one (CID 46908803) is 2-[3-[5-[[5-[(3-aminopyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one.
What is the SMILES notation for 2-[3-[5-[[5-[(3-aminopyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The canonical SMILES for 2-[3-[5-[[5-[(3-aminopyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one is Cn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(CN3CCC(N)C3)cn2)c1=O.
What is the InChIKey of 2-[3-[5-[[5-[(3-aminopyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The InChIKey is XRONIZMXOMMTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN7O3/c1-35(2,3)24-12-22-16-39-43(34(46)32(22)28(36)14-24)30-7-5-6-26(27(30)20-44)23-13-29(33(45)41(4)18-23)40-31-9-8-21(15-38-31)17-42-11-10-25(37)19-42/h5-9,12-16,18,25,44H,10-11,17,19-20,37H2,1-4H3,(H,38,40).
What are the key properties of 2-[3-[5-[[5-[(3-aminopyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
2-[3-[5-[[5-[(3-aminopyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one has a molecular weight of 623.73 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[5-[(3-aminopyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one is sourced from PubChem (CID 46908803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).