2-(2-hydroxycyclohexyl)-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one

C22H30N8O2 — CID 126931651

IUPAC2-(2-hydroxycyclohexyl)-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one
SMILESCn1cc2c(NCC3CCCCN3c3ccc(=O)n(C4CCCCC4O)n3)ncnc2n1
InChIInChI=1S/C22H30N8O2/c1-28-13-16-21(24-14-25-22(16)27-28)23-12-15-6-4-5-11-29(15)19-9-10-20(32)30(26-19)17-7-2-3-8-18(17)31/h9-10,13-15,17-18,31H,2-8,11-12H2,1H3,(H,23,24,25,27)
InChIKeyLXQINGTYZAIVPZ-UHFFFAOYSA-N
MW438.54 g/mol
LogP1.87
Rot. Bonds5

About 2-(2-hydroxycyclohexyl)-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one

2-(2-hydroxycyclohexyl)-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one (PubChem CID 126931651) has the molecular formula C22H30N8O2 and a molecular weight of 438.54 g/mol. Its IUPAC name is 2-(2-hydroxycyclohexyl)-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(2-hydroxycyclohexyl)-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one
PubChem CID126931651
Molecular FormulaC22H30N8O2
Molecular Weight438.54 g/mol
Exact Mass438.25
IUPAC Name2-(2-hydroxycyclohexyl)-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one
SMILESCn1cc2c(NCC3CCCCN3c3ccc(=O)n(C4CCCCC4O)n3)ncnc2n1
InChIInChI=1S/C22H30N8O2/c1-28-13-16-21(24-14-25-22(16)27-28)23-12-15-6-4-5-11-29(15)19-9-10-20(32)30(26-19)17-7-2-3-8-18(17)31/h9-10,13-15,17-18,31H,2-8,11-12H2,1H3,(H,23,24,25,27)
InChIKeyLXQINGTYZAIVPZ-UHFFFAOYSA-N
XLogP1.87
TPSA113.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(2-hydroxycyclopentyl)-6-[2-[[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one
CID 126931412
2-[(3-fluorophenyl)methyl]-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one
CID 126930970
2-(2-hydroxycyclopentyl)-6-[2-[[(1-methyl-6-oxopyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one
CID 126931459
2-(2-hydroxycyclopentyl)-6-[2-[[(2-methylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one
CID 126931356
6-[[1-[1-(2-hydroxycyclohexyl)-6-oxopyridazin-3-yl]piperidin-2-yl]methylamino]-3-methyl-1H-pyrimidine-2,4-dione
CID 126931572
2-(2-hydroxycyclopentyl)-6-[2-[[(3-methyl-1,2,4-oxadiazol-5-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one
CID 126931434
2-(2-hydroxycyclohexyl)-6-[2-[(quinolin-4-ylamino)methyl]piperidin-1-yl]pyridazin-3-one
CID 126931570
2-(2-hydroxycyclopentyl)-6-[2-[(quinolin-4-ylamino)methyl]piperidin-1-yl]pyridazin-3-one
CID 126931370
N-[[1-[1-(2-hydroxycyclopentyl)-6-oxopyridazin-3-yl]piperidin-2-yl]methyl]cyclobutanecarboxamide
CID 126931271
2-(2-hydroxycyclopentyl)-6-[2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one
CID 126931396
6-[2-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]methyl]piperidin-1-yl]-2-(2-hydroxycyclohexyl)pyridazin-3-one
CID 126931566
N-[[1-[1-(2-hydroxycyclopentyl)-6-oxopyridazin-3-yl]piperidin-2-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 126931313

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxycyclohexyl)-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one?
The IUPAC name of 2-(2-hydroxycyclohexyl)-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one (CID 126931651) is 2-(2-hydroxycyclohexyl)-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-(2-hydroxycyclohexyl)-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-(2-hydroxycyclohexyl)-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one is Cn1cc2c(NCC3CCCCN3c3ccc(=O)n(C4CCCCC4O)n3)ncnc2n1.
What is the InChIKey of 2-(2-hydroxycyclohexyl)-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one?
The InChIKey is LXQINGTYZAIVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O2/c1-28-13-16-21(24-14-25-22(16)27-28)23-12-15-6-4-5-11-29(15)19-9-10-20(32)30(26-19)17-7-2-3-8-18(17)31/h9-10,13-15,17-18,31H,2-8,11-12H2,1H3,(H,23,24,25,27).
What are the key properties of 2-(2-hydroxycyclohexyl)-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one?
2-(2-hydroxycyclohexyl)-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one has a molecular weight of 438.54 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxycyclohexyl)-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 126931651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).