4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]butanamide

C22H27N7O2 — CID 71703618

IUPAC4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]butanamide
SMILESCOc1ccc2nnc(CCCC(=O)NCCc3nc4ccccc4n3C(C)C)n2n1
InChIInChI=1S/C22H27N7O2/c1-15(2)28-17-8-5-4-7-16(17)24-18(28)13-14-23-21(30)10-6-9-19-25-26-20-11-12-22(31-3)27-29(19)20/h4-5,7-8,11-12,15H,6,9-10,13-14H2,1-3H3,(H,23,30)
InChIKeyLHBMUDBOASLIDR-UHFFFAOYSA-N
MW421.51 g/mol
LogP2.75
Rot. Bonds9

About 4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]butanamide

4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]butanamide (PubChem CID 71703618) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]butanamide
PubChem CID71703618
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]butanamide
SMILESCOc1ccc2nnc(CCCC(=O)NCCc3nc4ccccc4n3C(C)C)n2n1
InChIInChI=1S/C22H27N7O2/c1-15(2)28-17-8-5-4-7-16(17)24-18(28)13-14-23-21(30)10-6-9-19-25-26-20-11-12-22(31-3)27-29(19)20/h4-5,7-8,11-12,15H,6,9-10,13-14H2,1-3H3,(H,23,30)
InChIKeyLHBMUDBOASLIDR-UHFFFAOYSA-N
XLogP2.75
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide
CID 56761613
(3S)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-3-pyrrol-1-ylbutanamide
CID 95773068
4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N-pyridin-3-ylbutanamide
CID 56761755
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]propanamide
CID 91821682
2-(5-methoxy-2-methyl-4-oxo-1-pyridinyl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]acetamide
CID 91639261
N-methyl-3-(1-propan-2-ylbenzimidazol-2-yl)propan-1-amine
CID 43152019
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
CID 124847077
3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N-[2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide
CID 125430864
2-methyl-6-oxo-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1H-pyridine-3-carboxamide
CID 122150093
2-phenyl-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-2-(tetrazol-1-yl)acetamide
CID 71709673
N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]propan-2-amine
CID 60834225
3-methyl-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]benzamide
CID 4106595

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]butanamide?
The IUPAC name of 4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]butanamide (CID 71703618) is 4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]butanamide.
What is the SMILES notation for 4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]butanamide?
The canonical SMILES for 4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]butanamide is COc1ccc2nnc(CCCC(=O)NCCc3nc4ccccc4n3C(C)C)n2n1.
What is the InChIKey of 4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]butanamide?
The InChIKey is LHBMUDBOASLIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-15(2)28-17-8-5-4-7-16(17)24-18(28)13-14-23-21(30)10-6-9-19-25-26-20-11-12-22(31-3)27-29(19)20/h4-5,7-8,11-12,15H,6,9-10,13-14H2,1-3H3,(H,23,30).
What are the key properties of 4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]butanamide?
4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]butanamide has a molecular weight of 421.51 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]butanamide is sourced from PubChem (CID 71703618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).