6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]phthalazin-1-one

C37H35FN6O4 — CID 86686846

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]phthalazin-1-one
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccc(C(=O)N6CCOCC6)cc5)c5nccn5c4)c3CO)ncc2c1
InChIInChI=1S/C37H35FN6O4/c1-37(2,3)26-17-24-20-40-44(36(47)33(24)30(38)19-26)32-6-4-5-28(29(32)22-45)25-18-31(34-39-11-12-43(34)21-25)41-27-9-7-23(8-10-27)35(46)42-13-15-48-16-14-42/h4-12,17-21,41,45H,13-16,22H2,1-3H3
InChIKeyOPBCRWDIERLHKR-UHFFFAOYSA-N
MW646.72 g/mol
LogP5.85
Rot. Bonds6

About 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]phthalazin-1-one

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]phthalazin-1-one (PubChem CID 86686846) has the molecular formula C37H35FN6O4 and a molecular weight of 646.72 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]phthalazin-1-one
PubChem CID86686846
Molecular FormulaC37H35FN6O4
Molecular Weight646.72 g/mol
Exact Mass646.27
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]phthalazin-1-one
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccc(C(=O)N6CCOCC6)cc5)c5nccn5c4)c3CO)ncc2c1
InChIInChI=1S/C37H35FN6O4/c1-37(2,3)26-17-24-20-40-44(36(47)33(24)30(38)19-26)32-6-4-5-28(29(32)22-45)25-18-31(34-39-11-12-43(34)21-25)41-27-9-7-23(8-10-27)35(46)42-13-15-48-16-14-42/h4-12,17-21,41,45H,13-16,22H2,1-3H3
InChIKeyOPBCRWDIERLHKR-UHFFFAOYSA-N
XLogP5.85
TPSA113.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.72
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]phthalazin-1-one (CID 86686846) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]phthalazin-1-one is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccc(C(=O)N6CCOCC6)cc5)c5nccn5c4)c3CO)ncc2c1.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]phthalazin-1-one?
The InChIKey is OPBCRWDIERLHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN6O4/c1-37(2,3)26-17-24-20-40-44(36(47)33(24)30(38)19-26)32-6-4-5-28(29(32)22-45)25-18-31(34-39-11-12-43(34)21-25)41-27-9-7-23(8-10-27)35(46)42-13-15-48-16-14-42/h4-12,17-21,41,45H,13-16,22H2,1-3H3.
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]phthalazin-1-one has a molecular weight of 646.72 g/mol, XLogP of 5.85, 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-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]phthalazin-1-one is sourced from PubChem (CID 86686846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).