6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one

C36H38FN9O2 — CID 71571975

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one
SMILESCN1CCN(Cc2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)nn4ccnc34)nc2)CC1
InChIInChI=1S/C36H38FN9O2/c1-36(2,3)25-16-24-20-40-46(35(48)33(24)28(37)17-25)31-7-5-6-26(27(31)22-47)29-18-30(34-38-10-11-45(34)42-29)41-32-9-8-23(19-39-32)21-44-14-12-43(4)13-15-44/h5-11,16-20,47H,12-15,21-22H2,1-4H3,(H,39,41)
InChIKeyJJJFOFHSDZVMJB-UHFFFAOYSA-N
MW647.76 g/mol
LogP4.91
Rot. Bonds7

About 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one (PubChem CID 71571975) has the molecular formula C36H38FN9O2 and a molecular weight of 647.76 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one
PubChem CID71571975
Molecular FormulaC36H38FN9O2
Molecular Weight647.76 g/mol
Exact Mass647.31
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one
SMILESCN1CCN(Cc2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)nn4ccnc34)nc2)CC1
InChIInChI=1S/C36H38FN9O2/c1-36(2,3)25-16-24-20-40-46(35(48)33(24)28(37)17-25)31-7-5-6-26(27(31)22-47)29-18-30(34-38-10-11-45(34)42-29)41-32-9-8-23(19-39-32)21-44-14-12-43(4)13-15-44/h5-11,16-20,47H,12-15,21-22H2,1-4H3,(H,39,41)
InChIKeyJJJFOFHSDZVMJB-UHFFFAOYSA-N
XLogP4.91
TPSA116.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.76
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one (CID 71571975) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one is CN1CCN(Cc2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)nn4ccnc34)nc2)CC1.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one?
The InChIKey is JJJFOFHSDZVMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN9O2/c1-36(2,3)25-16-24-20-40-46(35(48)33(24)28(37)17-25)31-7-5-6-26(27(31)22-47)29-18-30(34-38-10-11-45(34)42-29)41-32-9-8-23(19-39-32)21-44-14-12-43(4)13-15-44/h5-11,16-20,47H,12-15,21-22H2,1-4H3,(H,39,41).
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one has a molecular weight of 647.76 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one is sourced from PubChem (CID 71571975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).