1-[(7R)-5-(6-cyanopyridazin-3-yl)-5-azaspiro[2.4]heptan-7-yl]-3-(4-propan-2-ylphenyl)urea

C21H24N6O — CID 139548156

IUPAC1-[(7R)-5-(6-cyanopyridazin-3-yl)-5-azaspiro[2.4]heptan-7-yl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)N[C@H]2CN(c3ccc(C#N)nn3)CC23CC3)cc1
InChIInChI=1S/C21H24N6O/c1-14(2)15-3-5-16(6-4-15)23-20(28)24-18-12-27(13-21(18)9-10-21)19-8-7-17(11-22)25-26-19/h3-8,14,18H,9-10,12-13H2,1-2H3,(H2,23,24,28)/t18-/m0/s1
InChIKeyYKGKBSNMUSXOML-SFHVURJKSA-N
MW376.46 g/mol
LogP3.26
Rot. Bonds4

About 1-[(7R)-5-(6-cyanopyridazin-3-yl)-5-azaspiro[2.4]heptan-7-yl]-3-(4-propan-2-ylphenyl)urea

1-[(7R)-5-(6-cyanopyridazin-3-yl)-5-azaspiro[2.4]heptan-7-yl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 139548156) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[(7R)-5-(6-cyanopyridazin-3-yl)-5-azaspiro[2.4]heptan-7-yl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[(7R)-5-(6-cyanopyridazin-3-yl)-5-azaspiro[2.4]heptan-7-yl]-3-(4-propan-2-ylphenyl)urea
PubChem CID139548156
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name1-[(7R)-5-(6-cyanopyridazin-3-yl)-5-azaspiro[2.4]heptan-7-yl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)N[C@H]2CN(c3ccc(C#N)nn3)CC23CC3)cc1
InChIInChI=1S/C21H24N6O/c1-14(2)15-3-5-16(6-4-15)23-20(28)24-18-12-27(13-21(18)9-10-21)19-8-7-17(11-22)25-26-19/h3-8,14,18H,9-10,12-13H2,1-2H3,(H2,23,24,28)/t18-/m0/s1
InChIKeyYKGKBSNMUSXOML-SFHVURJKSA-N
XLogP3.26
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-1-(6-cyanopyridazin-3-yl)-4-oxopyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 139548157
1-[(3S,4S)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 139548282
1-[(3R,4S)-1-(6-cyanopyridazin-3-yl)-4-(dimethylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 139548283
1-[1-(6-cyanopyridazin-3-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 145425802
1-[(3S,4R)-1-(6-cyanopyridazin-3-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 139548160
N-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 139547772
N-[1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide;methanol
CID 145425836
N-[(7S)-5-(6-cyanopyridazin-3-yl)-5-azaspiro[2.4]heptan-7-yl]-2-(4-cyclopropyl-3-fluorophenyl)acetamide
CID 142617023
N-[1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]formamide;N-methyl-4-propan-2-ylaniline
CID 145425981
(4-propan-2-ylphenyl) 4-(6-cyanopyridazin-3-yl)piperazine-1-carboxylate
CID 139547658
6-[3-oxo-4-[2-oxo-3-(4-propan-2-ylphenyl)propyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile
CID 145425940
6-[(3R)-3-[[1-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]pyrrolidin-1-yl]pyridazine-3-carbonitrile
CID 167119983

Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-5-(6-cyanopyridazin-3-yl)-5-azaspiro[2.4]heptan-7-yl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[(7R)-5-(6-cyanopyridazin-3-yl)-5-azaspiro[2.4]heptan-7-yl]-3-(4-propan-2-ylphenyl)urea (CID 139548156) is 1-[(7R)-5-(6-cyanopyridazin-3-yl)-5-azaspiro[2.4]heptan-7-yl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[(7R)-5-(6-cyanopyridazin-3-yl)-5-azaspiro[2.4]heptan-7-yl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[(7R)-5-(6-cyanopyridazin-3-yl)-5-azaspiro[2.4]heptan-7-yl]-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)N[C@H]2CN(c3ccc(C#N)nn3)CC23CC3)cc1.
What is the InChIKey of 1-[(7R)-5-(6-cyanopyridazin-3-yl)-5-azaspiro[2.4]heptan-7-yl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is YKGKBSNMUSXOML-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N6O/c1-14(2)15-3-5-16(6-4-15)23-20(28)24-18-12-27(13-21(18)9-10-21)19-8-7-17(11-22)25-26-19/h3-8,14,18H,9-10,12-13H2,1-2H3,(H2,23,24,28)/t18-/m0/s1.
What are the key properties of 1-[(7R)-5-(6-cyanopyridazin-3-yl)-5-azaspiro[2.4]heptan-7-yl]-3-(4-propan-2-ylphenyl)urea?
1-[(7R)-5-(6-cyanopyridazin-3-yl)-5-azaspiro[2.4]heptan-7-yl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 376.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R)-5-(6-cyanopyridazin-3-yl)-5-azaspiro[2.4]heptan-7-yl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 139548156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).