2-[6-amino-5-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol;6-chloro-4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-amine;6-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyridazin-3-amine

C43H59Cl2N19O — CID 161189248

IUPAC2-[6-amino-5-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol;6-chloro-4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-amine;6-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyridazin-3-amine
SMILESC[C@H]1CN(c2cc(-c3ccccc3O)nnc2N)CCN1Cc1nccn1C.C[C@H]1CN(c2cc(Cl)nnc2N)CCN1.C[C@H]1CN(c2cc(Cl)nnc2N)CCN1Cc1nccn1C
InChIInChI=1S/C20H25N7O.C14H20ClN7.C9H14ClN5/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;1-10-8-22(11-7-12(15)18-19-14(11)16)6-5-21(10)9-13-17-3-4-20(13)2;1-6-5-15(3-2-12-6)7-4-8(10)13-14-9(7)11/h3-8,11,14,28H,9-10,12-13H2,1-2H3,(H2,21,24);3-4,7,10H,5-6,8-9H2,1-2H3,(H2,16,19);4,6,12H,2-3,5H2,1H3,(H2,11,14)/t14-;10-;6-/m000/s1
InChIKeyUTMLMKZPQQXWIH-NOWNZIAYSA-N
MW928.98 g/mol
LogP3.54
Rot. Bonds8

About 2-[6-amino-5-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol;6-chloro-4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-amine;6-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyridazin-3-amine

2-[6-amino-5-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol;6-chloro-4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-amine;6-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyridazin-3-amine (PubChem CID 161189248) has the molecular formula C43H59Cl2N19O and a molecular weight of 928.98 g/mol. Its IUPAC name is 2-[6-amino-5-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol;6-chloro-4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-amine;6-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyridazin-3-amine.

Molecular Properties

Compound Name2-[6-amino-5-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol;6-chloro-4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-amine;6-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyridazin-3-amine
PubChem CID161189248
Molecular FormulaC43H59Cl2N19O
Molecular Weight928.98 g/mol
Exact Mass927.45
IUPAC Name2-[6-amino-5-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol;6-chloro-4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-amine;6-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyridazin-3-amine
SMILESC[C@H]1CN(c2cc(-c3ccccc3O)nnc2N)CCN1Cc1nccn1C.C[C@H]1CN(c2cc(Cl)nnc2N)CCN1.C[C@H]1CN(c2cc(Cl)nnc2N)CCN1Cc1nccn1C
InChIInChI=1S/C20H25N7O.C14H20ClN7.C9H14ClN5/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;1-10-8-22(11-7-12(15)18-19-14(11)16)6-5-21(10)9-13-17-3-4-20(13)2;1-6-5-15(3-2-12-6)7-4-8(10)13-14-9(7)11/h3-8,11,14,28H,9-10,12-13H2,1-2H3,(H2,21,24);3-4,7,10H,5-6,8-9H2,1-2H3,(H2,16,19);4,6,12H,2-3,5H2,1H3,(H2,11,14)/t14-;10-;6-/m000/s1
InChIKeyUTMLMKZPQQXWIH-NOWNZIAYSA-N
XLogP3.54
TPSA239.50 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.98
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze 2-[6-amino-5-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol;6-chloro-4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-amine;6-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyridazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol;6-chloro-4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-amine;6-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyridazin-3-amine?
The IUPAC name of 2-[6-amino-5-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol;6-chloro-4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-amine;6-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyridazin-3-amine (CID 161189248) is 2-[6-amino-5-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol;6-chloro-4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-amine;6-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyridazin-3-amine.
What is the SMILES notation for 2-[6-amino-5-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol;6-chloro-4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-amine;6-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyridazin-3-amine?
The canonical SMILES for 2-[6-amino-5-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol;6-chloro-4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-amine;6-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyridazin-3-amine is C[C@H]1CN(c2cc(-c3ccccc3O)nnc2N)CCN1Cc1nccn1C.C[C@H]1CN(c2cc(Cl)nnc2N)CCN1.C[C@H]1CN(c2cc(Cl)nnc2N)CCN1Cc1nccn1C.
What is the InChIKey of 2-[6-amino-5-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol;6-chloro-4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-amine;6-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyridazin-3-amine?
The InChIKey is UTMLMKZPQQXWIH-NOWNZIAYSA-N. The full InChI is InChI=1S/C20H25N7O.C14H20ClN7.C9H14ClN5/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;1-10-8-22(11-7-12(15)18-19-14(11)16)6-5-21(10)9-13-17-3-4-20(13)2;1-6-5-15(3-2-12-6)7-4-8(10)13-14-9(7)11/h3-8,11,14,28H,9-10,12-13H2,1-2H3,(H2,21,24);3-4,7,10H,5-6,8-9H2,1-2H3,(H2,16,19);4,6,12H,2-3,5H2,1H3,(H2,11,14)/t14-;10-;6-/m000/s1.
What are the key properties of 2-[6-amino-5-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol;6-chloro-4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-amine;6-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyridazin-3-amine?
2-[6-amino-5-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol;6-chloro-4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-amine;6-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyridazin-3-amine has a molecular weight of 928.98 g/mol, XLogP of 3.54, 8 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-yl]phenol;6-chloro-4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyridazin-3-amine;6-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyridazin-3-amine is sourced from PubChem (CID 161189248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).