methyl N-[[3-[[5-[(3-amino-3-methylbutyl)carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate

C26H32N8O3 — CID 139316338

IUPACmethyl N-[[3-[[5-[(3-amino-3-methylbutyl)carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
SMILESCOC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCCC(C)(C)N)C1
InChIInChI=1S/C26H32N8O3/c1-26(2,28)6-7-29-24(35)20-15-30-22(23-5-4-19-10-17(12-27)14-32-34(19)23)11-21(20)33-18-8-16(9-18)13-31-25(36)37-3/h4-5,10-11,14-16,18H,6-9,13,28H2,1-3H3,(H,29,35)(H,30,33)(H,31,36)
InChIKeyUPTHWGOEXPNUGA-UHFFFAOYSA-N
MW504.60 g/mol
LogP2.67
Rot. Bonds9

About methyl N-[[3-[[5-[(3-amino-3-methylbutyl)carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate

methyl N-[[3-[[5-[(3-amino-3-methylbutyl)carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (PubChem CID 139316338) has the molecular formula C26H32N8O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is methyl N-[[3-[[5-[(3-amino-3-methylbutyl)carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-[[5-[(3-amino-3-methylbutyl)carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
PubChem CID139316338
Molecular FormulaC26H32N8O3
Molecular Weight504.60 g/mol
Exact Mass504.26
IUPAC Namemethyl N-[[3-[[5-[(3-amino-3-methylbutyl)carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
SMILESCOC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCCC(C)(C)N)C1
InChIInChI=1S/C26H32N8O3/c1-26(2,28)6-7-29-24(35)20-15-30-22(23-5-4-19-10-17(12-27)14-32-34(19)23)11-21(20)33-18-8-16(9-18)13-31-25(36)37-3/h4-5,10-11,14-16,18H,6-9,13,28H2,1-3H3,(H,29,35)(H,30,33)(H,31,36)
InChIKeyUPTHWGOEXPNUGA-UHFFFAOYSA-N
XLogP2.67
TPSA159.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[[3-[[5-[(3-amino-3-methylbutyl)carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate with MolForge

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Related Compounds

Edecesertib
CID 147817927
N-(5-(2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl)-2-methylpyridin-3-yl)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo(1,5-a)pyridine-3-carboxamide
CID 71283628
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(6-cyano-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 117769339
Ethyl 4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine-1-carboxylate
CID 5307978
Ethyl 4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)piperidine-1-carboxylate
CID 5309075
(4-Fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)(pyrazolo[1,5-a]pyridin-3-yl)methanone
CID 42606688
4-[[(1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentyl]amino]-6-(6-cyano-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68358684
4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(2-fluoro-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937374
4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-(6-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937377
6-(2-chloro-4-pyridinyl)-4-[[(3S,4S)-1-(1-cyanocyclobutanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937380
US10618903, Example 193
CID 124157904
6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-((R)-2-fluoro-3-hydroxy-3-methylbutyl)-4-((5-oxopyrrolidin-3-yl)amino)nicotinamide
CID 135307776

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[[5-[(3-amino-3-methylbutyl)carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?
The IUPAC name of methyl N-[[3-[[5-[(3-amino-3-methylbutyl)carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (CID 139316338) is methyl N-[[3-[[5-[(3-amino-3-methylbutyl)carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3-[[5-[(3-amino-3-methylbutyl)carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3-[[5-[(3-amino-3-methylbutyl)carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is COC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCCC(C)(C)N)C1.
What is the InChIKey of methyl N-[[3-[[5-[(3-amino-3-methylbutyl)carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?
The InChIKey is UPTHWGOEXPNUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3/c1-26(2,28)6-7-29-24(35)20-15-30-22(23-5-4-19-10-17(12-27)14-32-34(19)23)11-21(20)33-18-8-16(9-18)13-31-25(36)37-3/h4-5,10-11,14-16,18H,6-9,13,28H2,1-3H3,(H,29,35)(H,30,33)(H,31,36).
What are the key properties of methyl N-[[3-[[5-[(3-amino-3-methylbutyl)carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?
methyl N-[[3-[[5-[(3-amino-3-methylbutyl)carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate has a molecular weight of 504.60 g/mol, XLogP of 2.67, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-[[5-[(3-amino-3-methylbutyl)carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is sourced from PubChem (CID 139316338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).