6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]phthalazin-1-one

C34H33FN6O4 — CID 86686838

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]phthalazin-1-one
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4ccnc(Nc5ccc(C(=O)N6CCOCC6)cn5)c4)c3CO)ncc2c1
InChIInChI=1S/C34H33FN6O4/c1-34(2,3)24-15-23-19-38-41(33(44)31(23)27(35)17-24)28-6-4-5-25(26(28)20-42)21-9-10-36-30(16-21)39-29-8-7-22(18-37-29)32(43)40-11-13-45-14-12-40/h4-10,15-19,42H,11-14,20H2,1-3H3,(H,36,37,39)
InChIKeyVWKXZPKNVVTQRY-UHFFFAOYSA-N
MW608.67 g/mol
LogP4.99
Rot. Bonds6

About 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]phthalazin-1-one

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]phthalazin-1-one (PubChem CID 86686838) has the molecular formula C34H33FN6O4 and a molecular weight of 608.67 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]phthalazin-1-one
PubChem CID86686838
Molecular FormulaC34H33FN6O4
Molecular Weight608.67 g/mol
Exact Mass608.25
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]phthalazin-1-one
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4ccnc(Nc5ccc(C(=O)N6CCOCC6)cn5)c4)c3CO)ncc2c1
InChIInChI=1S/C34H33FN6O4/c1-34(2,3)24-15-23-19-38-41(33(44)31(23)27(35)17-24)28-6-4-5-25(26(28)20-42)21-9-10-36-30(16-21)39-29-8-7-22(18-37-29)32(43)40-11-13-45-14-12-40/h4-10,15-19,42H,11-14,20H2,1-3H3,(H,36,37,39)
InChIKeyVWKXZPKNVVTQRY-UHFFFAOYSA-N
XLogP4.99
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.67
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]phthalazin-1-one (CID 86686838) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]phthalazin-1-one is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4ccnc(Nc5ccc(C(=O)N6CCOCC6)cn5)c4)c3CO)ncc2c1.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]phthalazin-1-one?
The InChIKey is VWKXZPKNVVTQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O4/c1-34(2,3)24-15-23-19-38-41(33(44)31(23)27(35)17-24)28-6-4-5-25(26(28)20-42)21-9-10-36-30(16-21)39-29-8-7-22(18-37-29)32(43)40-11-13-45-14-12-40/h4-10,15-19,42H,11-14,20H2,1-3H3,(H,36,37,39).
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]phthalazin-1-one has a molecular weight of 608.67 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]phthalazin-1-one is sourced from PubChem (CID 86686838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).