3-[2-[(1-methylpiperidin-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazine

C20H22N6O — CID 138491008

IUPAC3-[2-[(1-methylpiperidin-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazine
SMILESCN1CCC(OCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)CC1
InChIInChI=1S/C20H22N6O/c1-25-9-5-15(6-10-25)27-13-14-11-17-16(4-8-21-20(17)24-14)18-12-23-26-19(18)3-2-7-22-26/h2-4,7-8,11-12,15H,5-6,9-10,13H2,1H3,(H,21,24)
InChIKeyMUVWORKUAAGULV-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.88
Rot. Bonds4

About 3-[2-[(1-methylpiperidin-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazine

3-[2-[(1-methylpiperidin-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazine (PubChem CID 138491008) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 3-[2-[(1-methylpiperidin-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazine.

Molecular Properties

Compound Name3-[2-[(1-methylpiperidin-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazine
PubChem CID138491008
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name3-[2-[(1-methylpiperidin-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazine
SMILESCN1CCC(OCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)CC1
InChIInChI=1S/C20H22N6O/c1-25-9-5-15(6-10-25)27-13-14-11-17-16(4-8-21-20(17)24-14)18-12-23-26-19(18)3-2-7-22-26/h2-4,7-8,11-12,15H,5-6,9-10,13H2,1H3,(H,21,24)
InChIKeyMUVWORKUAAGULV-UHFFFAOYSA-N
XLogP2.88
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-methylpiperidin-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazine?
The IUPAC name of 3-[2-[(1-methylpiperidin-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazine (CID 138491008) is 3-[2-[(1-methylpiperidin-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazine.
What is the SMILES notation for 3-[2-[(1-methylpiperidin-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazine?
The canonical SMILES for 3-[2-[(1-methylpiperidin-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazine is CN1CCC(OCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)CC1.
What is the InChIKey of 3-[2-[(1-methylpiperidin-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazine?
The InChIKey is MUVWORKUAAGULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-25-9-5-15(6-10-25)27-13-14-11-17-16(4-8-21-20(17)24-14)18-12-23-26-19(18)3-2-7-22-26/h2-4,7-8,11-12,15H,5-6,9-10,13H2,1H3,(H,21,24).
What are the key properties of 3-[2-[(1-methylpiperidin-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazine?
3-[2-[(1-methylpiperidin-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazine has a molecular weight of 362.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-methylpiperidin-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazine is sourced from PubChem (CID 138491008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).