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

C37H42FN9O2 — CID 71599325

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one
SMILESCC(C)N1CCN(c2ccc(Nc3cc(-c4cccc(N5NCc6cc(C(C)(C)C)cc(F)c6C5=O)c4CO)nn4ccnc34)nc2)CC1
InChIInChI=1S/C37H42FN9O2/c1-23(2)44-13-15-45(16-14-44)26-9-10-33(40-21-26)42-31-19-30(43-46-12-11-39-35(31)46)27-7-6-8-32(28(27)22-48)47-36(49)34-24(20-41-47)17-25(18-29(34)38)37(3,4)5/h6-12,17-19,21,23,41,48H,13-16,20,22H2,1-5H3,(H,40,42)
InChIKeyJESAGJVAGHNWJF-UHFFFAOYSA-N
MW663.80 g/mol
LogP5.66
Rot. Bonds7

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

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one (PubChem CID 71599325) has the molecular formula C37H42FN9O2 and a molecular weight of 663.80 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one
PubChem CID71599325
Molecular FormulaC37H42FN9O2
Molecular Weight663.80 g/mol
Exact Mass663.34
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one
SMILESCC(C)N1CCN(c2ccc(Nc3cc(-c4cccc(N5NCc6cc(C(C)(C)C)cc(F)c6C5=O)c4CO)nn4ccnc34)nc2)CC1
InChIInChI=1S/C37H42FN9O2/c1-23(2)44-13-15-45(16-14-44)26-9-10-33(40-21-26)42-31-19-30(43-46-12-11-39-35(31)46)27-7-6-8-32(28(27)22-48)47-36(49)34-24(20-41-47)17-25(18-29(34)38)37(3,4)5/h6-12,17-19,21,23,41,48H,13-16,20,22H2,1-5H3,(H,40,42)
InChIKeyJESAGJVAGHNWJF-UHFFFAOYSA-N
XLogP5.66
TPSA114.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.80
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one with MolForge

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Related Compounds

2-(3-{6-amino-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-2-(hydroxymethyl)phenyl)-6-cyclopropyl-8-fluoroisoquinolin-1 (2H)-one
CID 117948653
2-[3-[6-Amino-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468964
2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468970
2-[3-[6-Amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121481190
2-[3-[6-Amino-2-[(1-tert-butylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 145964675
2-[3-[6-Amino-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 145978513
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
CID 136961397
1-[3-(6-tert-Butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-2-hydroxymethyl-phenyl]-6-(4-methyl-piperazin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid amide
CID 71008297
6-cyclopropyl-2-[3-[6-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]phthalazin-1-one
CID 90054161
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]phthalazin-1-one
CID 117934495
US9862707, Example 3
CID 118408743
US9822124, Example 81
CID 118644356

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one (CID 71599325) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one is CC(C)N1CCN(c2ccc(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-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one?
The InChIKey is JESAGJVAGHNWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN9O2/c1-23(2)44-13-15-45(16-14-44)26-9-10-33(40-21-26)42-31-19-30(43-46-12-11-39-35(31)46)27-7-6-8-32(28(27)22-48)47-36(49)34-24(20-41-47)17-25(18-29(34)38)37(3,4)5/h6-12,17-19,21,23,41,48H,13-16,20,22H2,1-5H3,(H,40,42).
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one?
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one has a molecular weight of 663.80 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one is sourced from PubChem (CID 71599325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).