2-amino-8-[3-[6-(methylamino)pyridazin-3-yl]benzoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C19H21N7O2 — CID 122558758

IUPAC2-amino-8-[3-[6-(methylamino)pyridazin-3-yl]benzoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCNc1ccc(-c2cccc(C(=O)N3CCC4(CC3)N=C(N)NC4=O)c2)nn1
InChIInChI=1S/C19H21N7O2/c1-21-15-6-5-14(24-25-15)12-3-2-4-13(11-12)16(27)26-9-7-19(8-10-26)17(28)22-18(20)23-19/h2-6,11H,7-10H2,1H3,(H,21,25)(H3,20,22,23,28)
InChIKeyAJTWDDZQZKKESY-UHFFFAOYSA-N
MW379.42 g/mol
LogP0.60
Rot. Bonds3

About 2-amino-8-[3-[6-(methylamino)pyridazin-3-yl]benzoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-amino-8-[3-[6-(methylamino)pyridazin-3-yl]benzoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 122558758) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-amino-8-[3-[6-(methylamino)pyridazin-3-yl]benzoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-amino-8-[3-[6-(methylamino)pyridazin-3-yl]benzoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID122558758
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name2-amino-8-[3-[6-(methylamino)pyridazin-3-yl]benzoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCNc1ccc(-c2cccc(C(=O)N3CCC4(CC3)N=C(N)NC4=O)c2)nn1
InChIInChI=1S/C19H21N7O2/c1-21-15-6-5-14(24-25-15)12-3-2-4-13(11-12)16(27)26-9-7-19(8-10-26)17(28)22-18(20)23-19/h2-6,11H,7-10H2,1H3,(H,21,25)(H3,20,22,23,28)
InChIKeyAJTWDDZQZKKESY-UHFFFAOYSA-N
XLogP0.60
TPSA125.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[(6-phenylpyridazin-3-yl)amino]phenyl]-pyrrolidin-1-ylmethanone
CID 50778603
8-(2H-benzotriazole-5-carbonyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 91782990
8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 70745959
1'-[2-(methylamino)pyridine-4-carbonyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 70744015
4-hydroxy-9-[3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 154849837
[3-[6-(ethylamino)pyridazin-3-yl]phenyl]-(3-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 122570445
3-azaspiro[5.5]undecan-3-yl-[2-(methylamino)-4-pyridinyl]methanone
CID 62930860
3-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 71189662
(3-aminophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81095901
[3-(6-methylpyridazin-3-yl)phenyl]-(4-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 119071365
morpholin-4-yl-[3-(2H-tetrazol-5-yl)phenyl]methanone
CID 60667374
2,8-diazaspiro[4.5]decan-2-yl-[3-[6-methyl-2-(methylamino)pyrimidin-4-yl]phenyl]methanone
CID 122561012

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[3-[6-(methylamino)pyridazin-3-yl]benzoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-amino-8-[3-[6-(methylamino)pyridazin-3-yl]benzoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 122558758) is 2-amino-8-[3-[6-(methylamino)pyridazin-3-yl]benzoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-amino-8-[3-[6-(methylamino)pyridazin-3-yl]benzoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-amino-8-[3-[6-(methylamino)pyridazin-3-yl]benzoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CNc1ccc(-c2cccc(C(=O)N3CCC4(CC3)N=C(N)NC4=O)c2)nn1.
What is the InChIKey of 2-amino-8-[3-[6-(methylamino)pyridazin-3-yl]benzoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is AJTWDDZQZKKESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2/c1-21-15-6-5-14(24-25-15)12-3-2-4-13(11-12)16(27)26-9-7-19(8-10-26)17(28)22-18(20)23-19/h2-6,11H,7-10H2,1H3,(H,21,25)(H3,20,22,23,28).
What are the key properties of 2-amino-8-[3-[6-(methylamino)pyridazin-3-yl]benzoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-amino-8-[3-[6-(methylamino)pyridazin-3-yl]benzoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 379.42 g/mol, XLogP of 0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[3-[6-(methylamino)pyridazin-3-yl]benzoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 122558758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).