1-[(3R)-1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine

C20H29N7S — CID 164633249

IUPAC1-[(3R)-1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
SMILESCc1ncsc1CN(C)C[C@H]1CCN(c2ccc3nnc(C(C)(C)C)n3n2)C1
InChIInChI=1S/C20H29N7S/c1-14-16(28-13-21-14)12-25(5)10-15-8-9-26(11-15)18-7-6-17-22-23-19(20(2,3)4)27(17)24-18/h6-7,13,15H,8-12H2,1-5H3/t15-/m1/s1
InChIKeyZYGYECSFHSVNNG-OAHLLOKOSA-N
MW399.57 g/mol
LogP3.15
Rot. Bonds5

About 1-[(3R)-1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine

1-[(3R)-1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine (PubChem CID 164633249) has the molecular formula C20H29N7S and a molecular weight of 399.57 g/mol. Its IUPAC name is 1-[(3R)-1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(3R)-1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
PubChem CID164633249
Molecular FormulaC20H29N7S
Molecular Weight399.57 g/mol
Exact Mass399.22
IUPAC Name1-[(3R)-1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
SMILESCc1ncsc1CN(C)C[C@H]1CCN(c2ccc3nnc(C(C)(C)C)n3n2)C1
InChIInChI=1S/C20H29N7S/c1-14-16(28-13-21-14)12-25(5)10-15-8-9-26(11-15)18-7-6-17-22-23-19(20(2,3)4)27(17)24-18/h6-7,13,15H,8-12H2,1-5H3/t15-/m1/s1
InChIKeyZYGYECSFHSVNNG-OAHLLOKOSA-N
XLogP3.15
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(3R)-1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-[(3R)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-3-pyridinyl]ethanone
CID 100694485
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-methyl-N-(oxan-4-ylmethyl)azetidin-3-amine
CID 126922982
N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-1-(7H-purin-6-yl)pyrrolidin-3-yl]methanamine
CID 100694538
1-cyclopropyl-3-[(3R)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]pyrazin-2-one
CID 129400676
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(1,1-dioxothian-4-yl)methyl]-N-methylazetidin-3-amine
CID 126922978
1-[(3R)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 129400658
N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine
CID 95364029
1-[(3R)-1-[(2R)-1-methoxypropan-2-yl]pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 100733850
2-methyl-1-[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 129400908
2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-N-methylacetamide
CID 133492226
N-methyl-1-[(3S)-1-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 129403624
4-[[3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]methyl]benzamide
CID 128992640

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The IUPAC name of 1-[(3R)-1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine (CID 164633249) is 1-[(3R)-1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine.
What is the SMILES notation for 1-[(3R)-1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The canonical SMILES for 1-[(3R)-1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine is Cc1ncsc1CN(C)C[C@H]1CCN(c2ccc3nnc(C(C)(C)C)n3n2)C1.
What is the InChIKey of 1-[(3R)-1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The InChIKey is ZYGYECSFHSVNNG-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H29N7S/c1-14-16(28-13-21-14)12-25(5)10-15-8-9-26(11-15)18-7-6-17-22-23-19(20(2,3)4)27(17)24-18/h6-7,13,15H,8-12H2,1-5H3/t15-/m1/s1.
What are the key properties of 1-[(3R)-1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
1-[(3R)-1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine has a molecular weight of 399.57 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine is sourced from PubChem (CID 164633249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).