2-[6-amino-5-[(3R)-3,6-dimethylazepan-1-yl]pyridazin-3-yl]phenol;1-[(2-methyl-4-pyridinyl)methyl]piperazine

C29H41N7O — CID 170625421

IUPAC2-[6-amino-5-[(3R)-3,6-dimethylazepan-1-yl]pyridazin-3-yl]phenol;1-[(2-methyl-4-pyridinyl)methyl]piperazine
SMILESCC1CC[C@@H](C)CN(c2cc(-c3ccccc3O)nnc2N)C1.Cc1cc(CN2CCNCC2)ccn1
InChIInChI=1S/C18H24N4O.C11H17N3/c1-12-7-8-13(2)11-22(10-12)16-9-15(20-21-18(16)19)14-5-3-4-6-17(14)23;1-10-8-11(2-3-13-10)9-14-6-4-12-5-7-14/h3-6,9,12-13,23H,7-8,10-11H2,1-2H3,(H2,19,21);2-3,8,12H,4-7,9H2,1H3/t12-,13?;/m1./s1
InChIKeyMEGXWDLFEOLESC-QPWPOBFOSA-N
MW503.70 g/mol
LogP4.10
Rot. Bonds4

About 2-[6-amino-5-[(3R)-3,6-dimethylazepan-1-yl]pyridazin-3-yl]phenol;1-[(2-methyl-4-pyridinyl)methyl]piperazine

2-[6-amino-5-[(3R)-3,6-dimethylazepan-1-yl]pyridazin-3-yl]phenol;1-[(2-methyl-4-pyridinyl)methyl]piperazine (PubChem CID 170625421) has the molecular formula C29H41N7O and a molecular weight of 503.70 g/mol. Its IUPAC name is 2-[6-amino-5-[(3R)-3,6-dimethylazepan-1-yl]pyridazin-3-yl]phenol;1-[(2-methyl-4-pyridinyl)methyl]piperazine.

Molecular Properties

Compound Name2-[6-amino-5-[(3R)-3,6-dimethylazepan-1-yl]pyridazin-3-yl]phenol;1-[(2-methyl-4-pyridinyl)methyl]piperazine
PubChem CID170625421
Molecular FormulaC29H41N7O
Molecular Weight503.70 g/mol
Exact Mass503.34
IUPAC Name2-[6-amino-5-[(3R)-3,6-dimethylazepan-1-yl]pyridazin-3-yl]phenol;1-[(2-methyl-4-pyridinyl)methyl]piperazine
SMILESCC1CC[C@@H](C)CN(c2cc(-c3ccccc3O)nnc2N)C1.Cc1cc(CN2CCNCC2)ccn1
InChIInChI=1S/C18H24N4O.C11H17N3/c1-12-7-8-13(2)11-22(10-12)16-9-15(20-21-18(16)19)14-5-3-4-6-17(14)23;1-10-8-11(2-3-13-10)9-14-6-4-12-5-7-14/h3-6,9,12-13,23H,7-8,10-11H2,1-2H3,(H2,19,21);2-3,8,12H,4-7,9H2,1H3/t12-,13?;/m1./s1
InChIKeyMEGXWDLFEOLESC-QPWPOBFOSA-N
XLogP4.10
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.70
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[6-amino-5-[(3R)-3,6-dimethylazepan-1-yl]pyridazin-3-yl]phenol;1-[(2-methyl-4-pyridinyl)methyl]piperazine 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

2-[6-amino-5-[8-[3-(piperazin-1-ylmethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol;hydrobromide
CID 164578458
2-[6-amino-5-[8-[2-(2-piperazin-1-ylethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 139531002
2-[6-amino-5-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenol
CID 152825660
2-[5-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-aminopyridazin-3-yl]phenol
CID 137029430
2-[6-amino-5-[4-[[4-(pyrrolidin-3-ylamino)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol
CID 177309439
4-[[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]methyl]piperazine-1-carboxamide
CID 155404752
2-[6-amino-5-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridazin-3-yl]phenol
CID 137029504
2-[6-amino-5-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenol
CID 147428670
(3R)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-3-ol
CID 162668961
N-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
CID 170700230
2-[6-amino-5-(4-ethylpiperazin-1-yl)pyridazin-3-yl]phenol
CID 171638960
2-[6-amino-5-[8-[6-(piperidin-4-ylmethoxy)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 163401080

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[(3R)-3,6-dimethylazepan-1-yl]pyridazin-3-yl]phenol;1-[(2-methyl-4-pyridinyl)methyl]piperazine?
The IUPAC name of 2-[6-amino-5-[(3R)-3,6-dimethylazepan-1-yl]pyridazin-3-yl]phenol;1-[(2-methyl-4-pyridinyl)methyl]piperazine (CID 170625421) is 2-[6-amino-5-[(3R)-3,6-dimethylazepan-1-yl]pyridazin-3-yl]phenol;1-[(2-methyl-4-pyridinyl)methyl]piperazine.
What is the SMILES notation for 2-[6-amino-5-[(3R)-3,6-dimethylazepan-1-yl]pyridazin-3-yl]phenol;1-[(2-methyl-4-pyridinyl)methyl]piperazine?
The canonical SMILES for 2-[6-amino-5-[(3R)-3,6-dimethylazepan-1-yl]pyridazin-3-yl]phenol;1-[(2-methyl-4-pyridinyl)methyl]piperazine is CC1CC[C@@H](C)CN(c2cc(-c3ccccc3O)nnc2N)C1.Cc1cc(CN2CCNCC2)ccn1.
What is the InChIKey of 2-[6-amino-5-[(3R)-3,6-dimethylazepan-1-yl]pyridazin-3-yl]phenol;1-[(2-methyl-4-pyridinyl)methyl]piperazine?
The InChIKey is MEGXWDLFEOLESC-QPWPOBFOSA-N. The full InChI is InChI=1S/C18H24N4O.C11H17N3/c1-12-7-8-13(2)11-22(10-12)16-9-15(20-21-18(16)19)14-5-3-4-6-17(14)23;1-10-8-11(2-3-13-10)9-14-6-4-12-5-7-14/h3-6,9,12-13,23H,7-8,10-11H2,1-2H3,(H2,19,21);2-3,8,12H,4-7,9H2,1H3/t12-,13?;/m1./s1.
What are the key properties of 2-[6-amino-5-[(3R)-3,6-dimethylazepan-1-yl]pyridazin-3-yl]phenol;1-[(2-methyl-4-pyridinyl)methyl]piperazine?
2-[6-amino-5-[(3R)-3,6-dimethylazepan-1-yl]pyridazin-3-yl]phenol;1-[(2-methyl-4-pyridinyl)methyl]piperazine has a molecular weight of 503.70 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[(3R)-3,6-dimethylazepan-1-yl]pyridazin-3-yl]phenol;1-[(2-methyl-4-pyridinyl)methyl]piperazine is sourced from PubChem (CID 170625421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).