1-but-3-en-2-yl-3-[7-(cyclopropylamino)-3-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]urea

C18H22N8O3 — CID 123403324

IUPAC1-but-3-en-2-yl-3-[7-(cyclopropylamino)-3-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]urea
SMILESC=CC(C)NC(=O)Nc1cc(NC2CC2)n2ncc(CC3=NC(O)NC3=O)c2n1
InChIInChI=1S/C18H22N8O3/c1-3-9(2)20-17(28)24-13-7-14(21-11-4-5-11)26-15(23-13)10(8-19-26)6-12-16(27)25-18(29)22-12/h3,7-9,11,18,21,29H,1,4-6H2,2H3,(H,25,27)(H2,20,23,24,28)
InChIKeyOHAVQCKYMJBEOS-UHFFFAOYSA-N
MW398.43 g/mol
LogP0.39
Rot. Bonds7

About 1-but-3-en-2-yl-3-[7-(cyclopropylamino)-3-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]urea

1-but-3-en-2-yl-3-[7-(cyclopropylamino)-3-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]urea (PubChem CID 123403324) has the molecular formula C18H22N8O3 and a molecular weight of 398.43 g/mol. Its IUPAC name is 1-but-3-en-2-yl-3-[7-(cyclopropylamino)-3-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-but-3-en-2-yl-3-[7-(cyclopropylamino)-3-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]urea
PubChem CID123403324
Molecular FormulaC18H22N8O3
Molecular Weight398.43 g/mol
Exact Mass398.18
IUPAC Name1-but-3-en-2-yl-3-[7-(cyclopropylamino)-3-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]urea
SMILESC=CC(C)NC(=O)Nc1cc(NC2CC2)n2ncc(CC3=NC(O)NC3=O)c2n1
InChIInChI=1S/C18H22N8O3/c1-3-9(2)20-17(28)24-13-7-14(21-11-4-5-11)26-15(23-13)10(8-19-26)6-12-16(27)25-18(29)22-12/h3,7-9,11,18,21,29H,1,4-6H2,2H3,(H,25,27)(H2,20,23,24,28)
InChIKeyOHAVQCKYMJBEOS-UHFFFAOYSA-N
XLogP0.39
TPSA145.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-but-3-en-2-yl-3-[7-(cyclopropylamino)-3-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]urea with MolForge

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Related Compounds

3-cyclopropyl-N-(3-isopropylpyrazolo[1,5-a]pyrimidin-2-yl)propanamide
CID 68751455
N-(3-tert-butylpyrazolo[1,5-a]pyrimidin-2-yl)-4,4-dimethylpentanamide
CID 68754626
N-methyl-3-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanamide
CID 69867698
N-hydroxy-3-[4-(methylamino)-2-propylpyrazolo[1,5-a][1,3,5]triazin-8-yl]propanamide
CID 90956787
4-[[7-(Cyclopropylamino)-5-(methylideneamino)pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 123163195
1-Tert-butyl-3-[7-(cyclopropylamino)-3-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]urea
CID 123215714
4-[[7-(Cyclopropylamino)-5-(2,6-dimethylmorpholin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1,2-dihydroimidazol-5-one
CID 123304500
N-[3-[[7-(cyclopropylamino)-3-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide
CID 123313894
4-[4-(Cyclopropylamino)-2-methylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-3-iminobutan-2-one
CID 123507324
4-[[2-(Cyclohexylamino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methyl]-2-hydroxy-1,2-dihydroimidazol-5-one
CID 123522107
4-[[4-(cyclopropylamino)-2-(oxan-4-yloxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methyl]-2-hydroxy-2-methyl-1H-imidazol-5-one
CID 123584562
4-[[4-(Cyclopropylamino)-2-methylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methyl]-2-hydroxy-1,2-dihydroimidazol-5-one
CID 123654827

Frequently Asked Questions

What is the IUPAC name of 1-but-3-en-2-yl-3-[7-(cyclopropylamino)-3-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]urea?
The IUPAC name of 1-but-3-en-2-yl-3-[7-(cyclopropylamino)-3-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]urea (CID 123403324) is 1-but-3-en-2-yl-3-[7-(cyclopropylamino)-3-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]urea.
What is the SMILES notation for 1-but-3-en-2-yl-3-[7-(cyclopropylamino)-3-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]urea?
The canonical SMILES for 1-but-3-en-2-yl-3-[7-(cyclopropylamino)-3-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]urea is C=CC(C)NC(=O)Nc1cc(NC2CC2)n2ncc(CC3=NC(O)NC3=O)c2n1.
What is the InChIKey of 1-but-3-en-2-yl-3-[7-(cyclopropylamino)-3-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]urea?
The InChIKey is OHAVQCKYMJBEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O3/c1-3-9(2)20-17(28)24-13-7-14(21-11-4-5-11)26-15(23-13)10(8-19-26)6-12-16(27)25-18(29)22-12/h3,7-9,11,18,21,29H,1,4-6H2,2H3,(H,25,27)(H2,20,23,24,28).
What are the key properties of 1-but-3-en-2-yl-3-[7-(cyclopropylamino)-3-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]urea?
1-but-3-en-2-yl-3-[7-(cyclopropylamino)-3-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]urea has a molecular weight of 398.43 g/mol, XLogP of 0.39, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-yl-3-[7-(cyclopropylamino)-3-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]urea is sourced from PubChem (CID 123403324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).