1-[4-[6-cyclopropyl-5-(2,4-dimethoxypyrimidin-5-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide

About 1-[4-[6-cyclopropyl-5-(2,4-dimethoxypyrimidin-5-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide

1-[4-[6-cyclopropyl-5-(2,4-dimethoxypyrimidin-5-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 118620792) has the molecular formula C29H32N10O3 and a molecular weight of 568.64 g/mol. Its IUPAC name is 1-[4-[6-cyclopropyl-5-(2,4-dimethoxypyrimidin-5-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name	1-[4-[6-cyclopropyl-5-(2,4-dimethoxypyrimidin-5-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
PubChem CID	118620792
Molecular Formula	C29H32N10O3
Molecular Weight	568.64 g/mol
Exact Mass	568.27
IUPAC Name	1-[4-[6-cyclopropyl-5-(2,4-dimethoxypyrimidin-5-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
SMILES	COc1ncc(-c2c(C3CC3)[nH]c3nnc(CCCCn4cc(C(=O)NCc5ccc(C)nc5)nn4)cc23)c(OC)n1
InChI	InChI=1S/C29H32N10O3/c1-17-7-8-18(13-30-17)14-31-27(40)23-16-39(38-36-23)11-5-4-6-20-12-21-24(22-15-32-29(42-3)34-28(22)41-2)25(19-9-10-19)33-26(21)37-35-20/h7-8,12-13,15-16,19H,4-6,9-11,14H2,1-3H3,(H,31,40)(H,33,37)
InChIKey	SLHVACFVYIUZRN-UHFFFAOYSA-N
XLogP	3.56
TPSA	158.51 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	12
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.64
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-cyclopropyl-5-(2,4-dimethoxypyrimidin-5-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[6-cyclopropyl-5-(2,4-dimethoxypyrimidin-5-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide (CID 118620792) is 1-[4-[6-cyclopropyl-5-(2,4-dimethoxypyrimidin-5-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[6-cyclopropyl-5-(2,4-dimethoxypyrimidin-5-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-[6-cyclopropyl-5-(2,4-dimethoxypyrimidin-5-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide is COc1ncc(-c2c(C3CC3)[nH]c3nnc(CCCCn4cc(C(=O)NCc5ccc(C)nc5)nn4)cc23)c(OC)n1.

What is the InChIKey of 1-[4-[6-cyclopropyl-5-(2,4-dimethoxypyrimidin-5-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?

The InChIKey is SLHVACFVYIUZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N10O3/c1-17-7-8-18(13-30-17)14-31-27(40)23-16-39(38-36-23)11-5-4-6-20-12-21-24(22-15-32-29(42-3)34-28(22)41-2)25(19-9-10-19)33-26(21)37-35-20/h7-8,12-13,15-16,19H,4-6,9-11,14H2,1-3H3,(H,31,40)(H,33,37).

What are the key properties of 1-[4-[6-cyclopropyl-5-(2,4-dimethoxypyrimidin-5-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?

1-[4-[6-cyclopropyl-5-(2,4-dimethoxypyrimidin-5-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 568.64 g/mol, XLogP of 3.56, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-cyclopropyl-5-(2,4-dimethoxypyrimidin-5-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 118620792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).