methyl 2-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

C26H28N6O3 — CID 138703978

IUPACmethyl 2-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(CC(NC(=O)c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC(C)C)C2)C1
InChIInChI=1S/C26H28N6O3/c1-15(2)30-21-7-22(23-5-4-19-6-16(12-27)13-29-32(19)23)28-14-20(21)24(33)31-18-10-26(11-18)8-17(9-26)25(34)35-3/h4-7,13-15,17-18H,8-11H2,1-3H3,(H,28,30)(H,31,33)
InChIKeyCGVRXZSJSPTUBV-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.55
Rot. Bonds6

About methyl 2-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

methyl 2-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (PubChem CID 138703978) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is methyl 2-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
PubChem CID138703978
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Namemethyl 2-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(CC(NC(=O)c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC(C)C)C2)C1
InChIInChI=1S/C26H28N6O3/c1-15(2)30-21-7-22(23-5-4-19-6-16(12-27)13-29-32(19)23)28-14-20(21)24(33)31-18-10-26(11-18)8-17(9-26)25(34)35-3/h4-7,13-15,17-18H,8-11H2,1-3H3,(H,28,30)(H,31,33)
InChIKeyCGVRXZSJSPTUBV-UHFFFAOYSA-N
XLogP3.55
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The IUPAC name of methyl 2-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (CID 138703978) is methyl 2-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for methyl 2-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The canonical SMILES for methyl 2-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is COC(=O)C1CC2(CC(NC(=O)c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC(C)C)C2)C1.
What is the InChIKey of methyl 2-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The InChIKey is CGVRXZSJSPTUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-15(2)30-21-7-22(23-5-4-19-6-16(12-27)13-29-32(19)23)28-14-20(21)24(33)31-18-10-26(11-18)8-17(9-26)25(34)35-3/h4-7,13-15,17-18H,8-11H2,1-3H3,(H,28,30)(H,31,33).
What are the key properties of methyl 2-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
methyl 2-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate has a molecular weight of 472.55 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 138703978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).