2-[3-(hydroxymethyl)-4-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

C30H32N10O2 — CID 71557629

IUPAC2-[3-(hydroxymethyl)-4-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCN1CCn2nc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)nn4ccnc34)cc2C1
InChIInChI=1S/C30H32N10O2/c1-36-10-13-39-20(17-36)15-27(35-39)33-24-16-23(34-40-9-8-32-29(24)40)21-6-7-31-28(22(21)18-41)38-12-11-37-25-5-3-2-4-19(25)14-26(37)30(38)42/h6-9,14-16,41H,2-5,10-13,17-18H2,1H3,(H,33,35)
InChIKeyXCTHZVUJRUQEGV-UHFFFAOYSA-N
MW564.65 g/mol
LogP3.01
Rot. Bonds5

About 2-[3-(hydroxymethyl)-4-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

2-[3-(hydroxymethyl)-4-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 71557629) has the molecular formula C30H32N10O2 and a molecular weight of 564.65 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-4-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-4-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID71557629
Molecular FormulaC30H32N10O2
Molecular Weight564.65 g/mol
Exact Mass564.27
IUPAC Name2-[3-(hydroxymethyl)-4-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCN1CCn2nc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)nn4ccnc34)cc2C1
InChIInChI=1S/C30H32N10O2/c1-36-10-13-39-20(17-36)15-27(35-39)33-24-16-23(34-40-9-8-32-29(24)40)21-6-7-31-28(22(21)18-41)38-12-11-37-25-5-3-2-4-19(25)14-26(37)30(38)42/h6-9,14-16,41H,2-5,10-13,17-18H2,1H3,(H,33,35)
InChIKeyXCTHZVUJRUQEGV-UHFFFAOYSA-N
XLogP3.01
TPSA121.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[3-(hydroxymethyl)-4-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-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-[3-(hydroxymethyl)-4-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[3-(hydroxymethyl)-4-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 71557629) is 2-[3-(hydroxymethyl)-4-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 2-[3-(hydroxymethyl)-4-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[3-(hydroxymethyl)-4-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is CN1CCn2nc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)nn4ccnc34)cc2C1.
What is the InChIKey of 2-[3-(hydroxymethyl)-4-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is XCTHZVUJRUQEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N10O2/c1-36-10-13-39-20(17-36)15-27(35-39)33-24-16-23(34-40-9-8-32-29(24)40)21-6-7-31-28(22(21)18-41)38-12-11-37-25-5-3-2-4-19(25)14-26(37)30(38)42/h6-9,14-16,41H,2-5,10-13,17-18H2,1H3,(H,33,35).
What are the key properties of 2-[3-(hydroxymethyl)-4-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
2-[3-(hydroxymethyl)-4-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 564.65 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-4-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 71557629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).