10-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

C37H40FN9O3 — CID 71556983

IUPAC10-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCC1(C)Cc2cc3n(c2C1)CCN(c1cc(F)cc(-c2cc(Nc4ccc(N5CCN(C6COC6)CC5)cn4)c4nccn4n2)c1CO)C3=O
InChIInChI=1S/C37H40FN9O3/c1-37(2)17-23-13-32-36(49)46(12-11-45(32)33(23)18-37)31-15-24(38)14-27(28(31)20-48)29-16-30(35-39-5-6-47(35)42-29)41-34-4-3-25(19-40-34)43-7-9-44(10-8-43)26-21-50-22-26/h3-6,13-16,19,26,48H,7-12,17-18,20-22H2,1-2H3,(H,40,41)
InChIKeyRRUVHPNQGWGZOP-UHFFFAOYSA-N
MW677.79 g/mol
LogP4.27
Rot. Bonds7

About 10-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

10-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (PubChem CID 71556983) has the molecular formula C37H40FN9O3 and a molecular weight of 677.79 g/mol. Its IUPAC name is 10-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.

Molecular Properties

Compound Name10-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
PubChem CID71556983
Molecular FormulaC37H40FN9O3
Molecular Weight677.79 g/mol
Exact Mass677.32
IUPAC Name10-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCC1(C)Cc2cc3n(c2C1)CCN(c1cc(F)cc(-c2cc(Nc4ccc(N5CCN(C6COC6)CC5)cn4)c4nccn4n2)c1CO)C3=O
InChIInChI=1S/C37H40FN9O3/c1-37(2)17-23-13-32-36(49)46(12-11-45(32)33(23)18-37)31-15-24(38)14-27(28(31)20-48)29-16-30(35-39-5-6-47(35)42-29)41-34-4-3-25(19-40-34)43-7-9-44(10-8-43)26-21-50-22-26/h3-6,13-16,19,26,48H,7-12,17-18,20-22H2,1-2H3,(H,40,41)
InChIKeyRRUVHPNQGWGZOP-UHFFFAOYSA-N
XLogP4.27
TPSA116.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.79
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 10-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The IUPAC name of 10-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (CID 71556983) is 10-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.
What is the SMILES notation for 10-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The canonical SMILES for 10-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is CC1(C)Cc2cc3n(c2C1)CCN(c1cc(F)cc(-c2cc(Nc4ccc(N5CCN(C6COC6)CC5)cn4)c4nccn4n2)c1CO)C3=O.
What is the InChIKey of 10-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The InChIKey is RRUVHPNQGWGZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN9O3/c1-37(2)17-23-13-32-36(49)46(12-11-45(32)33(23)18-37)31-15-24(38)14-27(28(31)20-48)29-16-30(35-39-5-6-47(35)42-29)41-34-4-3-25(19-40-34)43-7-9-44(10-8-43)26-21-50-22-26/h3-6,13-16,19,26,48H,7-12,17-18,20-22H2,1-2H3,(H,40,41).
What are the key properties of 10-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
10-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one has a molecular weight of 677.79 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is sourced from PubChem (CID 71556983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).