3-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C21H26N6 — CID 133294585

IUPAC3-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESc1ccc(CCN2CCC(CNc3ccc4nnc(C5CC5)n4n3)C2)cc1
InChIInChI=1S/C21H26N6/c1-2-4-16(5-3-1)10-12-26-13-11-17(15-26)14-22-19-8-9-20-23-24-21(18-6-7-18)27(20)25-19/h1-5,8-9,17-18H,6-7,10-15H2,(H,22,25)
InChIKeyBKQYRKPNIFZLHP-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.98
Rot. Bonds7

About 3-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133294585) has the molecular formula C21H26N6 and a molecular weight of 362.48 g/mol. Its IUPAC name is 3-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133294585
Molecular FormulaC21H26N6
Molecular Weight362.48 g/mol
Exact Mass362.22
IUPAC Name3-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESc1ccc(CCN2CCC(CNc3ccc4nnc(C5CC5)n4n3)C2)cc1
InChIInChI=1S/C21H26N6/c1-2-4-16(5-3-1)10-12-26-13-11-17(15-26)14-22-19-8-9-20-23-24-21(18-6-7-18)27(20)25-19/h1-5,8-9,17-18H,6-7,10-15H2,(H,22,25)
InChIKeyBKQYRKPNIFZLHP-UHFFFAOYSA-N
XLogP2.98
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-4,5-dihydroimidazol-2-amine
CID 120970589
N-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 95243924
3-cyclopropyl-N-[(4-cyclopropylmorpholin-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133295114
N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 95590480
3-cyclopropyl-N-(1,2-diphenylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133334498
2-(methylamino)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 120704332
3-cyclopropyl-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 97062915
1-tert-butyl-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110965109
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133399621
1-tert-butyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111086847
2-methyl-1-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014136
1-ethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014139

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133294585) is 3-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is c1ccc(CCN2CCC(CNc3ccc4nnc(C5CC5)n4n3)C2)cc1.
What is the InChIKey of 3-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is BKQYRKPNIFZLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6/c1-2-4-16(5-3-1)10-12-26-13-11-17(15-26)14-22-19-8-9-20-23-24-21(18-6-7-18)27(20)25-19/h1-5,8-9,17-18H,6-7,10-15H2,(H,22,25).
What are the key properties of 3-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 362.48 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133294585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).