2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

C34H36FN9O2 — CID 71559322

IUPAC2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCN1CCN(c2ccc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)nn4ccnc34)nc2)CC1
InChIInChI=1S/C34H36FN9O2/c1-40-10-12-41(13-11-40)24-6-7-32(37-20-24)38-28-19-27(39-44-9-8-36-33(28)44)25-17-23(35)18-30(26(25)21-45)43-15-14-42-29-5-3-2-4-22(29)16-31(42)34(43)46/h6-9,16-20,45H,2-5,10-15,21H2,1H3,(H,37,38)
InChIKeyDWXSYCINPGOJQT-UHFFFAOYSA-N
MW621.72 g/mol
LogP4.26
Rot. Bonds6

About 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 71559322) has the molecular formula C34H36FN9O2 and a molecular weight of 621.72 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID71559322
Molecular FormulaC34H36FN9O2
Molecular Weight621.72 g/mol
Exact Mass621.30
IUPAC Name2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCN1CCN(c2ccc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)nn4ccnc34)nc2)CC1
InChIInChI=1S/C34H36FN9O2/c1-40-10-12-41(13-11-40)24-6-7-32(37-20-24)38-28-19-27(39-44-9-8-36-33(28)44)25-17-23(35)18-30(26(25)21-45)43-15-14-42-29-5-3-2-4-22(29)16-31(42)34(43)46/h6-9,16-20,45H,2-5,10-15,21H2,1H3,(H,37,38)
InChIKeyDWXSYCINPGOJQT-UHFFFAOYSA-N
XLogP4.26
TPSA107.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.72
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 71559322) is 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is CN1CCN(c2ccc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)nn4ccnc34)nc2)CC1.
What is the InChIKey of 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is DWXSYCINPGOJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN9O2/c1-40-10-12-41(13-11-40)24-6-7-32(37-20-24)38-28-19-27(39-44-9-8-36-33(28)44)25-17-23(35)18-30(26(25)21-45)43-15-14-42-29-5-3-2-4-22(29)16-31(42)34(43)46/h6-9,16-20,45H,2-5,10-15,21H2,1H3,(H,37,38).
What are the key properties of 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 621.72 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 71559322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).