tert-butyl N-[5-[[6-(methylamino)-3-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]-2-pyridinyl]amino]pentyl]carbamate

C21H31N7O4 — CID 178071195

IUPACtert-butyl N-[5-[[6-(methylamino)-3-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]-2-pyridinyl]amino]pentyl]carbamate
SMILESCNc1ccc(C(=O)Nc2ccc(=O)[nH]n2)c(NCCCCCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H31N7O4/c1-21(2,3)32-20(31)24-13-7-5-6-12-23-18-14(8-9-15(22-4)25-18)19(30)26-16-10-11-17(29)28-27-16/h8-11H,5-7,12-13H2,1-4H3,(H,24,31)(H,28,29)(H2,22,23,25)(H,26,27,30)
InChIKeyZAIRYJKJIUZXIU-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.57
Rot. Bonds10

About tert-butyl N-[5-[[6-(methylamino)-3-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]-2-pyridinyl]amino]pentyl]carbamate

tert-butyl N-[5-[[6-(methylamino)-3-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]-2-pyridinyl]amino]pentyl]carbamate (PubChem CID 178071195) has the molecular formula C21H31N7O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is tert-butyl N-[5-[[6-(methylamino)-3-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]-2-pyridinyl]amino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[6-(methylamino)-3-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]-2-pyridinyl]amino]pentyl]carbamate
PubChem CID178071195
Molecular FormulaC21H31N7O4
Molecular Weight445.52 g/mol
Exact Mass445.24
IUPAC Nametert-butyl N-[5-[[6-(methylamino)-3-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]-2-pyridinyl]amino]pentyl]carbamate
SMILESCNc1ccc(C(=O)Nc2ccc(=O)[nH]n2)c(NCCCCCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H31N7O4/c1-21(2,3)32-20(31)24-13-7-5-6-12-23-18-14(8-9-15(22-4)25-18)19(30)26-16-10-11-17(29)28-27-16/h8-11H,5-7,12-13H2,1-4H3,(H,24,31)(H,28,29)(H2,22,23,25)(H,26,27,30)
InChIKeyZAIRYJKJIUZXIU-UHFFFAOYSA-N
XLogP2.57
TPSA150.13 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[[6-(methylamino)-3-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]-2-pyridinyl]amino]pentyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[5-[[6-bromo-3-[[6-(dimethylamino)pyridazin-3-yl]carbamoyl]-2-pyridinyl]amino]pentyl]carbamate
CID 178071553
2-(5-aminopentylamino)-6-(methylamino)-N-[6-(trifluoromethyl)pyridazin-3-yl]pyridine-3-carboxamide
CID 178071501
3-fluoro-N-(6-oxo-1H-pyridazin-3-yl)-2-(propylamino)pyridine-4-carboxamide
CID 105387666
tert-butyl N-[2-oxo-2-[3-[(6-oxo-1H-pyridazine-3-carbonyl)amino]propylamino]ethyl]carbamate
CID 108918758
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[3-[(6-oxo-1H-pyridazin-3-yl)amino]propanoyl]amino]acetic acid
CID 15332173
tert-butyl N-[4-[(2-methylpyrimidin-4-yl)amino]butyl]carbamate
CID 143029344
tert-butyl N-[3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propyl]carbamate
CID 136900907
5-bromo-2-(methylamino)-N-(6-oxo-1H-pyridazin-3-yl)pyridine-3-carboxamide
CID 116788035
tert-butyl N-[7-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]anilino]heptyl]carbamate
CID 176835947
3-chloro-N-(6-oxo-1H-pyridazin-3-yl)-6-(propylamino)pyridine-2-carboxamide
CID 116788007
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
tert-butyl N-[3-oxo-3-[3-[(6-oxo-1H-pyridazine-3-carbonyl)amino]anilino]propyl]carbamate
CID 108920072

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[6-(methylamino)-3-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]-2-pyridinyl]amino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[6-(methylamino)-3-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]-2-pyridinyl]amino]pentyl]carbamate (CID 178071195) is tert-butyl N-[5-[[6-(methylamino)-3-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]-2-pyridinyl]amino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[6-(methylamino)-3-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]-2-pyridinyl]amino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[6-(methylamino)-3-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]-2-pyridinyl]amino]pentyl]carbamate is CNc1ccc(C(=O)Nc2ccc(=O)[nH]n2)c(NCCCCCNC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[5-[[6-(methylamino)-3-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]-2-pyridinyl]amino]pentyl]carbamate?
The InChIKey is ZAIRYJKJIUZXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O4/c1-21(2,3)32-20(31)24-13-7-5-6-12-23-18-14(8-9-15(22-4)25-18)19(30)26-16-10-11-17(29)28-27-16/h8-11H,5-7,12-13H2,1-4H3,(H,24,31)(H,28,29)(H2,22,23,25)(H,26,27,30).
What are the key properties of tert-butyl N-[5-[[6-(methylamino)-3-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]-2-pyridinyl]amino]pentyl]carbamate?
tert-butyl N-[5-[[6-(methylamino)-3-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]-2-pyridinyl]amino]pentyl]carbamate has a molecular weight of 445.52 g/mol, XLogP of 2.57, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[6-(methylamino)-3-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]-2-pyridinyl]amino]pentyl]carbamate is sourced from PubChem (CID 178071195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).