4-[[6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol

C21H26N6O — CID 59339020

IUPAC4-[[6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3ccc(N4CCC[C@H]4CN4CCCC4)nn23)cc1
InChIInChI=1S/C21H26N6O/c28-18-7-5-16(6-8-18)14-21-23-22-19-9-10-20(24-27(19)21)26-13-3-4-17(26)15-25-11-1-2-12-25/h5-10,17,28H,1-4,11-15H2/t17-/m0/s1
InChIKeyGYUCXAQNTDEOHL-KRWDZBQOSA-N
MW378.48 g/mol
LogP2.49
Rot. Bonds5

About 4-[[6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol

4-[[6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol (PubChem CID 59339020) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-[[6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
PubChem CID59339020
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name4-[[6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3ccc(N4CCC[C@H]4CN4CCCC4)nn23)cc1
InChIInChI=1S/C21H26N6O/c28-18-7-5-16(6-8-18)14-21-23-22-19-9-10-20(24-27(19)21)26-13-3-4-17(26)15-25-11-1-2-12-25/h5-10,17,28H,1-4,11-15H2/t17-/m0/s1
InChIKeyGYUCXAQNTDEOHL-KRWDZBQOSA-N
XLogP2.49
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The IUPAC name of 4-[[6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol (CID 59339020) is 4-[[6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The canonical SMILES for 4-[[6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol is Oc1ccc(Cc2nnc3ccc(N4CCC[C@H]4CN4CCCC4)nn23)cc1.
What is the InChIKey of 4-[[6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The InChIKey is GYUCXAQNTDEOHL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N6O/c28-18-7-5-16(6-8-18)14-21-23-22-19-9-10-20(24-27(19)21)26-13-3-4-17(26)15-25-11-1-2-12-25/h5-10,17,28H,1-4,11-15H2/t17-/m0/s1.
What are the key properties of 4-[[6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
4-[[6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol has a molecular weight of 378.48 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol is sourced from PubChem (CID 59339020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).