6-tert-butyl-8-fluoro-2-[4-[3-(hydroxymethyl)-1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]phthalazin-1-one

C34H36FN7O5 — CID 71259653

IUPAC6-tert-butyl-8-fluoro-2-[4-[3-(hydroxymethyl)-1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]phthalazin-1-one
SMILESCN1CC(CO)(c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2)C=C(Nc2ccc(C(=O)N3CCOCC3)cn2)C1=O
InChIInChI=1S/C34H36FN7O5/c1-33(2,3)24-13-22-18-38-42(32(46)29(22)25(35)14-24)28-15-23(7-8-36-28)34(20-43)16-26(31(45)40(4)19-34)39-27-6-5-21(17-37-27)30(44)41-9-11-47-12-10-41/h5-8,13-18,43H,9-12,19-20H2,1-4H3,(H,37,39)
InChIKeyGTDCCJPDPPPXNP-UHFFFAOYSA-N
MW641.70 g/mol
LogP2.78
Rot. Bonds6

About 6-tert-butyl-8-fluoro-2-[4-[3-(hydroxymethyl)-1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]phthalazin-1-one

6-tert-butyl-8-fluoro-2-[4-[3-(hydroxymethyl)-1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]phthalazin-1-one (PubChem CID 71259653) has the molecular formula C34H36FN7O5 and a molecular weight of 641.70 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[4-[3-(hydroxymethyl)-1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[4-[3-(hydroxymethyl)-1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]phthalazin-1-one
PubChem CID71259653
Molecular FormulaC34H36FN7O5
Molecular Weight641.70 g/mol
Exact Mass641.28
IUPAC Name6-tert-butyl-8-fluoro-2-[4-[3-(hydroxymethyl)-1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]phthalazin-1-one
SMILESCN1CC(CO)(c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2)C=C(Nc2ccc(C(=O)N3CCOCC3)cn2)C1=O
InChIInChI=1S/C34H36FN7O5/c1-33(2,3)24-13-22-18-38-42(32(46)29(22)25(35)14-24)28-15-23(7-8-36-28)34(20-43)16-26(31(45)40(4)19-34)39-27-6-5-21(17-37-27)30(44)41-9-11-47-12-10-41/h5-8,13-18,43H,9-12,19-20H2,1-4H3,(H,37,39)
InChIKeyGTDCCJPDPPPXNP-UHFFFAOYSA-N
XLogP2.78
TPSA142.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.70
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-tert-butyl-8-fluoro-2-[4-[3-(hydroxymethyl)-1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[4-[3-(hydroxymethyl)-1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[4-[3-(hydroxymethyl)-1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]phthalazin-1-one (CID 71259653) is 6-tert-butyl-8-fluoro-2-[4-[3-(hydroxymethyl)-1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[4-[3-(hydroxymethyl)-1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[4-[3-(hydroxymethyl)-1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]phthalazin-1-one is CN1CC(CO)(c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2)C=C(Nc2ccc(C(=O)N3CCOCC3)cn2)C1=O.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[4-[3-(hydroxymethyl)-1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]phthalazin-1-one?
The InChIKey is GTDCCJPDPPPXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN7O5/c1-33(2,3)24-13-22-18-38-42(32(46)29(22)25(35)14-24)28-15-23(7-8-36-28)34(20-43)16-26(31(45)40(4)19-34)39-27-6-5-21(17-37-27)30(44)41-9-11-47-12-10-41/h5-8,13-18,43H,9-12,19-20H2,1-4H3,(H,37,39).
What are the key properties of 6-tert-butyl-8-fluoro-2-[4-[3-(hydroxymethyl)-1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[4-[3-(hydroxymethyl)-1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]phthalazin-1-one has a molecular weight of 641.70 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[4-[3-(hydroxymethyl)-1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]phthalazin-1-one is sourced from PubChem (CID 71259653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).