1-methyl-2-[2-[4-[methyl-[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-N-[(3R)-1-methylpiperidin-3-yl]-7-[2-[[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7-[3-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]pyrrolo[2,3-d]pyridazin-4-amine

C58H64F3N15O2 — CID 174266360

IUPAC1-methyl-2-[2-[4-[methyl-[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-N-[(3R)-1-methylpiperidin-3-yl]-7-[2-[[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7-[3-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]pyrrolo[2,3-d]pyridazin-4-amine
SMILESCc1cc(-c2nnc(N[C@@H]3CCCN(C)C3)c3cc(Oc4ccccc4-c4nnc(N[C@@H]5CCCN(C)C5)c5cc(Oc6ccccc6-c6nnc(N(C)[C@@H]7CCCN(C)C7)c7cc[nH]c67)n(C)c45)[nH]c23)ccc1C(F)(F)F
InChIInChI=1S/C58H64F3N15O2/c1-34-28-35(21-22-44(34)58(59,60)61)49-51-42(55(69-66-49)63-36-14-11-25-72(2)31-36)29-47(65-51)77-45-19-9-8-18-40(45)53-54-43(56(70-68-53)64-37-15-12-26-73(3)32-37)30-48(76(54)6)78-46-20-10-7-17-39(46)52-50-41(23-24-62-50)57(71-67-52)75(5)38-16-13-27-74(4)33-38/h7-10,17-24,28-30,36-38,62,65H,11-16,25-27,31-33H2,1-6H3,(H,63,69)(H,64,70)/t36-,37-,38-/m1/s1
InChIKeyWMQLCRQALGCIIR-UJTUJTOWSA-N
MW1060.25 g/mol
LogP10.97
Rot. Bonds13

About 1-methyl-2-[2-[4-[methyl-[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-N-[(3R)-1-methylpiperidin-3-yl]-7-[2-[[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7-[3-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]pyrrolo[2,3-d]pyridazin-4-amine

1-methyl-2-[2-[4-[methyl-[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-N-[(3R)-1-methylpiperidin-3-yl]-7-[2-[[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7-[3-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]pyrrolo[2,3-d]pyridazin-4-amine (PubChem CID 174266360) has the molecular formula C58H64F3N15O2 and a molecular weight of 1060.25 g/mol. Its IUPAC name is 1-methyl-2-[2-[4-[methyl-[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-N-[(3R)-1-methylpiperidin-3-yl]-7-[2-[[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7-[3-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]pyrrolo[2,3-d]pyridazin-4-amine.

Molecular Properties

Compound Name1-methyl-2-[2-[4-[methyl-[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-N-[(3R)-1-methylpiperidin-3-yl]-7-[2-[[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7-[3-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]pyrrolo[2,3-d]pyridazin-4-amine
PubChem CID174266360
Molecular FormulaC58H64F3N15O2
Molecular Weight1060.25 g/mol
Exact Mass1059.53
IUPAC Name1-methyl-2-[2-[4-[methyl-[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-N-[(3R)-1-methylpiperidin-3-yl]-7-[2-[[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7-[3-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]pyrrolo[2,3-d]pyridazin-4-amine
SMILESCc1cc(-c2nnc(N[C@@H]3CCCN(C)C3)c3cc(Oc4ccccc4-c4nnc(N[C@@H]5CCCN(C)C5)c5cc(Oc6ccccc6-c6nnc(N(C)[C@@H]7CCCN(C)C7)c7cc[nH]c67)n(C)c45)[nH]c23)ccc1C(F)(F)F
InChIInChI=1S/C58H64F3N15O2/c1-34-28-35(21-22-44(34)58(59,60)61)49-51-42(55(69-66-49)63-36-14-11-25-72(2)31-36)29-47(65-51)77-45-19-9-8-18-40(45)53-54-43(56(70-68-53)64-37-15-12-26-73(3)32-37)30-48(76(54)6)78-46-20-10-7-17-39(46)52-50-41(23-24-62-50)57(71-67-52)75(5)38-16-13-27-74(4)33-38/h7-10,17-24,28-30,36-38,62,65H,11-16,25-27,31-33H2,1-6H3,(H,63,69)(H,64,70)/t36-,37-,38-/m1/s1
InChIKeyWMQLCRQALGCIIR-UJTUJTOWSA-N
XLogP10.97
TPSA169.33 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.25
LogP ≤ 510.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 1-methyl-2-[2-[4-[methyl-[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-N-[(3R)-1-methylpiperidin-3-yl]-7-[2-[[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7-[3-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]pyrrolo[2,3-d]pyridazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-[4-[methyl-[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-N-[(3R)-1-methylpiperidin-3-yl]-7-[2-[[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7-[3-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]pyrrolo[2,3-d]pyridazin-4-amine?
The IUPAC name of 1-methyl-2-[2-[4-[methyl-[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-N-[(3R)-1-methylpiperidin-3-yl]-7-[2-[[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7-[3-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]pyrrolo[2,3-d]pyridazin-4-amine (CID 174266360) is 1-methyl-2-[2-[4-[methyl-[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-N-[(3R)-1-methylpiperidin-3-yl]-7-[2-[[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7-[3-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]pyrrolo[2,3-d]pyridazin-4-amine.
What is the SMILES notation for 1-methyl-2-[2-[4-[methyl-[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-N-[(3R)-1-methylpiperidin-3-yl]-7-[2-[[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7-[3-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]pyrrolo[2,3-d]pyridazin-4-amine?
The canonical SMILES for 1-methyl-2-[2-[4-[methyl-[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-N-[(3R)-1-methylpiperidin-3-yl]-7-[2-[[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7-[3-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]pyrrolo[2,3-d]pyridazin-4-amine is Cc1cc(-c2nnc(N[C@@H]3CCCN(C)C3)c3cc(Oc4ccccc4-c4nnc(N[C@@H]5CCCN(C)C5)c5cc(Oc6ccccc6-c6nnc(N(C)[C@@H]7CCCN(C)C7)c7cc[nH]c67)n(C)c45)[nH]c23)ccc1C(F)(F)F.
What is the InChIKey of 1-methyl-2-[2-[4-[methyl-[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-N-[(3R)-1-methylpiperidin-3-yl]-7-[2-[[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7-[3-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]pyrrolo[2,3-d]pyridazin-4-amine?
The InChIKey is WMQLCRQALGCIIR-UJTUJTOWSA-N. The full InChI is InChI=1S/C58H64F3N15O2/c1-34-28-35(21-22-44(34)58(59,60)61)49-51-42(55(69-66-49)63-36-14-11-25-72(2)31-36)29-47(65-51)77-45-19-9-8-18-40(45)53-54-43(56(70-68-53)64-37-15-12-26-73(3)32-37)30-48(76(54)6)78-46-20-10-7-17-39(46)52-50-41(23-24-62-50)57(71-67-52)75(5)38-16-13-27-74(4)33-38/h7-10,17-24,28-30,36-38,62,65H,11-16,25-27,31-33H2,1-6H3,(H,63,69)(H,64,70)/t36-,37-,38-/m1/s1.
What are the key properties of 1-methyl-2-[2-[4-[methyl-[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-N-[(3R)-1-methylpiperidin-3-yl]-7-[2-[[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7-[3-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]pyrrolo[2,3-d]pyridazin-4-amine?
1-methyl-2-[2-[4-[methyl-[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-N-[(3R)-1-methylpiperidin-3-yl]-7-[2-[[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7-[3-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]pyrrolo[2,3-d]pyridazin-4-amine has a molecular weight of 1060.25 g/mol, XLogP of 10.97, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-[4-[methyl-[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-N-[(3R)-1-methylpiperidin-3-yl]-7-[2-[[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7-[3-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]pyrrolo[2,3-d]pyridazin-4-amine is sourced from PubChem (CID 174266360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).