2-[6-amino-5-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol

C20H25N7O — CID 137029458

IUPAC2-[6-amino-5-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol
SMILESC[C@@H]1CN(c2cc(-c3ccccc3O)nnc2N)CCN1Cc1nccn1C
InChIInChI=1S/C20H25N7O/c1-14-12-27(10-9-26(14)13-19-22-7-8-25(19)2)17-11-16(23-24-20(17)21)15-5-3-4-6-18(15)28/h3-8,11,14,28H,9-10,12-13H2,1-2H3,(H2,21,24)/t14-/m1/s1
InChIKeyITJYQJZDDATQFB-CQSZACIVSA-N
MW379.47 g/mol
LogP1.88
Rot. Bonds4

About 2-[6-amino-5-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol (PubChem CID 137029458) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 2-[6-amino-5-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol
PubChem CID137029458
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name2-[6-amino-5-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol
SMILESC[C@@H]1CN(c2cc(-c3ccccc3O)nnc2N)CCN1Cc1nccn1C
InChIInChI=1S/C20H25N7O/c1-14-12-27(10-9-26(14)13-19-22-7-8-25(19)2)17-11-16(23-24-20(17)21)15-5-3-4-6-18(15)28/h3-8,11,14,28H,9-10,12-13H2,1-2H3,(H2,21,24)/t14-/m1/s1
InChIKeyITJYQJZDDATQFB-CQSZACIVSA-N
XLogP1.88
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Crt 0066101
CID 136189563
3-((5-((4-aminopiperidin-1-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)amino)-5-(2-isopropyl-2H-tetrazol-5-yl)phenol
CID 118009188
4-{2-[(6-Methyl[1,2,4]triazolo[4,3-B]pyridazin-8-Yl)amino]ethyl}phenol
CID 86276157
2-[3-(7-Amino-2-phenylpyrazolo[4,3-d]pyrimidin-5-yl)propyl]phenol
CID 118708238
3-[3-(7-Amino-2-phenylpyrazolo[4,3-d]pyrimidin-5-yl)propyl]phenol
CID 118708239
4-fluoro-5-imidazol-1-yl-2-[6-[[(1R,3S,5S)-1-(methoxymethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol
CID 162650904
4-fluoro-5-imidazol-1-yl-2-[6-[[(1S,3R,5R)-1-(methoxymethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol
CID 162657189
2-{3-[(2,6-Dimethylphenyl)amino]imidazo[1,2-a]pyrimidin-2-yl}phenol
CID 15990343
2-Methyl-5-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)-phenol
CID 9794758
2-Methyl-5-(5-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)-phenol
CID 9859850
2-Methyl-5-(6-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)-phenol
CID 10131256
5-(5,6-Dimethyl-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)-2-methyl-phenol
CID 10199254

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol (CID 137029458) is 2-[6-amino-5-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol is C[C@@H]1CN(c2cc(-c3ccccc3O)nnc2N)CCN1Cc1nccn1C.
What is the InChIKey of 2-[6-amino-5-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol?
The InChIKey is ITJYQJZDDATQFB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25N7O/c1-14-12-27(10-9-26(14)13-19-22-7-8-25(19)2)17-11-16(23-24-20(17)21)15-5-3-4-6-18(15)28/h3-8,11,14,28H,9-10,12-13H2,1-2H3,(H2,21,24)/t14-/m1/s1.
What are the key properties of 2-[6-amino-5-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol has a molecular weight of 379.47 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 137029458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).