1-[(3R,4S)-1-(6-cyanopyridazin-3-yl)-4-(dimethylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea

C21H27N7O — CID 139548283

IUPAC1-[(3R,4S)-1-(6-cyanopyridazin-3-yl)-4-(dimethylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)N[C@@H]2CN(c3ccc(C#N)nn3)C[C@@H]2N(C)C)cc1
InChIInChI=1S/C21H27N7O/c1-14(2)15-5-7-16(8-6-15)23-21(29)24-18-12-28(13-19(18)27(3)4)20-10-9-17(11-22)25-26-20/h5-10,14,18-19H,12-13H2,1-4H3,(H2,23,24,29)/t18-,19+/m1/s1
InChIKeyXINUHFKISKXPRZ-MOPGFXCFSA-N
MW393.50 g/mol
LogP2.41
Rot. Bonds5

About 1-[(3R,4S)-1-(6-cyanopyridazin-3-yl)-4-(dimethylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea

1-[(3R,4S)-1-(6-cyanopyridazin-3-yl)-4-(dimethylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 139548283) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 1-[(3R,4S)-1-(6-cyanopyridazin-3-yl)-4-(dimethylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[(3R,4S)-1-(6-cyanopyridazin-3-yl)-4-(dimethylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
PubChem CID139548283
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name1-[(3R,4S)-1-(6-cyanopyridazin-3-yl)-4-(dimethylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)N[C@@H]2CN(c3ccc(C#N)nn3)C[C@@H]2N(C)C)cc1
InChIInChI=1S/C21H27N7O/c1-14(2)15-5-7-16(8-6-15)23-21(29)24-18-12-28(13-19(18)27(3)4)20-10-9-17(11-22)25-26-20/h5-10,14,18-19H,12-13H2,1-4H3,(H2,23,24,29)/t18-,19+/m1/s1
InChIKeyXINUHFKISKXPRZ-MOPGFXCFSA-N
XLogP2.41
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S,4S)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 139548282
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
1-[(3S)-1-(6-cyanopyridazin-3-yl)-4-oxopyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 139548157
1-[(7R)-5-(6-cyanopyridazin-3-yl)-5-azaspiro[2.4]heptan-7-yl]-3-(4-propan-2-ylphenyl)urea
CID 139548156
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-[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
(2S,6R)-2,6-dimethyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 157444839

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-(6-cyanopyridazin-3-yl)-4-(dimethylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[(3R,4S)-1-(6-cyanopyridazin-3-yl)-4-(dimethylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea (CID 139548283) is 1-[(3R,4S)-1-(6-cyanopyridazin-3-yl)-4-(dimethylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[(3R,4S)-1-(6-cyanopyridazin-3-yl)-4-(dimethylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[(3R,4S)-1-(6-cyanopyridazin-3-yl)-4-(dimethylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)N[C@@H]2CN(c3ccc(C#N)nn3)C[C@@H]2N(C)C)cc1.
What is the InChIKey of 1-[(3R,4S)-1-(6-cyanopyridazin-3-yl)-4-(dimethylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is XINUHFKISKXPRZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H27N7O/c1-14(2)15-5-7-16(8-6-15)23-21(29)24-18-12-28(13-19(18)27(3)4)20-10-9-17(11-22)25-26-20/h5-10,14,18-19H,12-13H2,1-4H3,(H2,23,24,29)/t18-,19+/m1/s1.
What are the key properties of 1-[(3R,4S)-1-(6-cyanopyridazin-3-yl)-4-(dimethylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea?
1-[(3R,4S)-1-(6-cyanopyridazin-3-yl)-4-(dimethylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 393.50 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-(6-cyanopyridazin-3-yl)-4-(dimethylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 139548283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).