N,N-dimethyl-1-[1-methyl-5-[(3-phenyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-1,2,4-triazol-3-yl]methanamine

C22H27N9O — CID 139931627

IUPACN,N-dimethyl-1-[1-methyl-5-[(3-phenyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-1,2,4-triazol-3-yl]methanamine
SMILESCN(C)Cc1nc(COc2nn3c(-c4ccccc4)nnc3cc2N2CCCC2)n(C)n1
InChIInChI=1S/C22H27N9O/c1-28(2)14-18-23-20(29(3)26-18)15-32-22-17(30-11-7-8-12-30)13-19-24-25-21(31(19)27-22)16-9-5-4-6-10-16/h4-6,9-10,13H,7-8,11-12,14-15H2,1-3H3
InChIKeyJWKQQEIISKZSTC-UHFFFAOYSA-N
MW433.52 g/mol
LogP2.16
Rot. Bonds7

About N,N-dimethyl-1-[1-methyl-5-[(3-phenyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-1,2,4-triazol-3-yl]methanamine

N,N-dimethyl-1-[1-methyl-5-[(3-phenyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 139931627) has the molecular formula C22H27N9O and a molecular weight of 433.52 g/mol. Its IUPAC name is N,N-dimethyl-1-[1-methyl-5-[(3-phenyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[1-methyl-5-[(3-phenyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID139931627
Molecular FormulaC22H27N9O
Molecular Weight433.52 g/mol
Exact Mass433.23
IUPAC NameN,N-dimethyl-1-[1-methyl-5-[(3-phenyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-1,2,4-triazol-3-yl]methanamine
SMILESCN(C)Cc1nc(COc2nn3c(-c4ccccc4)nnc3cc2N2CCCC2)n(C)n1
InChIInChI=1S/C22H27N9O/c1-28(2)14-18-23-20(29(3)26-18)15-32-22-17(30-11-7-8-12-30)13-19-24-25-21(31(19)27-22)16-9-5-4-6-10-16/h4-6,9-10,13H,7-8,11-12,14-15H2,1-3H3
InChIKeyJWKQQEIISKZSTC-UHFFFAOYSA-N
XLogP2.16
TPSA89.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze N,N-dimethyl-1-[1-methyl-5-[(3-phenyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-1,2,4-triazol-3-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[1-methyl-5-[(3-phenyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[1-methyl-5-[(3-phenyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-1,2,4-triazol-3-yl]methanamine (CID 139931627) is N,N-dimethyl-1-[1-methyl-5-[(3-phenyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[1-methyl-5-[(3-phenyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[1-methyl-5-[(3-phenyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-1,2,4-triazol-3-yl]methanamine is CN(C)Cc1nc(COc2nn3c(-c4ccccc4)nnc3cc2N2CCCC2)n(C)n1.
What is the InChIKey of N,N-dimethyl-1-[1-methyl-5-[(3-phenyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is JWKQQEIISKZSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O/c1-28(2)14-18-23-20(29(3)26-18)15-32-22-17(30-11-7-8-12-30)13-19-24-25-21(31(19)27-22)16-9-5-4-6-10-16/h4-6,9-10,13H,7-8,11-12,14-15H2,1-3H3.
What are the key properties of N,N-dimethyl-1-[1-methyl-5-[(3-phenyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-1,2,4-triazol-3-yl]methanamine?
N,N-dimethyl-1-[1-methyl-5-[(3-phenyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 433.52 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[1-methyl-5-[(3-phenyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 139931627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).