3-[[4-hydroxy-1-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)azepan-4-yl]methyl]-1,1-dimethylurea

C17H24N6O3 — CID 56902110

IUPAC3-[[4-hydroxy-1-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)azepan-4-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCC1(O)CCCN(C(=O)c2cnn3cccnc23)CC1
InChIInChI=1S/C17H24N6O3/c1-21(2)16(25)19-12-17(26)5-3-8-22(10-6-17)15(24)13-11-20-23-9-4-7-18-14(13)23/h4,7,9,11,26H,3,5-6,8,10,12H2,1-2H3,(H,19,25)
InChIKeyFCCZJWCKPXCFHL-UHFFFAOYSA-N
MW360.42 g/mol
LogP0.36
Rot. Bonds3

About 3-[[4-hydroxy-1-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)azepan-4-yl]methyl]-1,1-dimethylurea

3-[[4-hydroxy-1-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)azepan-4-yl]methyl]-1,1-dimethylurea (PubChem CID 56902110) has the molecular formula C17H24N6O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)azepan-4-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[4-hydroxy-1-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)azepan-4-yl]methyl]-1,1-dimethylurea
PubChem CID56902110
Molecular FormulaC17H24N6O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Name3-[[4-hydroxy-1-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)azepan-4-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCC1(O)CCCN(C(=O)c2cnn3cccnc23)CC1
InChIInChI=1S/C17H24N6O3/c1-21(2)16(25)19-12-17(26)5-3-8-22(10-6-17)15(24)13-11-20-23-9-4-7-18-14(13)23/h4,7,9,11,26H,3,5-6,8,10,12H2,1-2H3,(H,19,25)
InChIKeyFCCZJWCKPXCFHL-UHFFFAOYSA-N
XLogP0.36
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-hydroxy-1-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)azepan-4-yl]methyl]-1,1-dimethylurea with MolForge

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Related Compounds

[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 110097965
N-[(1-hydroxycyclopentyl)methyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 111333145
3-fluoro-1-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119259369
[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 125008934
[3-(fluoromethyl)azetidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 121188842
N-methyl-N-(2-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 47160097
[3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 110113145
[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 97018374
[4-fluoro-4-(hydroxymethyl)azepan-1-yl]-[5-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone
CID 171675111
1-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]cyclopropane-1-carboxylic acid
CID 146136440
[(3S,5R)-3-(2-methoxyethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 97395204
pyrazolo[1,5-a]pyrimidin-3-yl(spiro[1H-2-benzofuran-3,3'-piperidine]-1'-yl)methanone
CID 127918005

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)azepan-4-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[4-hydroxy-1-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)azepan-4-yl]methyl]-1,1-dimethylurea (CID 56902110) is 3-[[4-hydroxy-1-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)azepan-4-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[4-hydroxy-1-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)azepan-4-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[4-hydroxy-1-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)azepan-4-yl]methyl]-1,1-dimethylurea is CN(C)C(=O)NCC1(O)CCCN(C(=O)c2cnn3cccnc23)CC1.
What is the InChIKey of 3-[[4-hydroxy-1-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)azepan-4-yl]methyl]-1,1-dimethylurea?
The InChIKey is FCCZJWCKPXCFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O3/c1-21(2)16(25)19-12-17(26)5-3-8-22(10-6-17)15(24)13-11-20-23-9-4-7-18-14(13)23/h4,7,9,11,26H,3,5-6,8,10,12H2,1-2H3,(H,19,25).
What are the key properties of 3-[[4-hydroxy-1-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)azepan-4-yl]methyl]-1,1-dimethylurea?
3-[[4-hydroxy-1-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)azepan-4-yl]methyl]-1,1-dimethylurea has a molecular weight of 360.42 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)azepan-4-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 56902110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).