N-[4-[[[3-bromo-5-[[(2S)-1-hydroxy-3-methylbut-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide

C22H25BrN6O2 — CID 147303253

IUPACN-[4-[[[3-bromo-5-[[(2S)-1-hydroxy-3-methylbut-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide
SMILESC=C(C)[C@@H](CO)Nc1cc(NCc2ccc(NC(=O)C3CC3)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C22H25BrN6O2/c1-13(2)18(12-30)27-19-9-20(29-21(28-19)17(23)11-25-29)24-10-14-3-7-16(8-4-14)26-22(31)15-5-6-15/h3-4,7-9,11,15,18,24,30H,1,5-6,10,12H2,2H3,(H,26,31)(H,27,28)/t18-/m1/s1
InChIKeyCWMWOHMEECIZPX-GOSISDBHSA-N
MW485.39 g/mol
LogP3.80
Rot. Bonds9

About N-[4-[[[3-bromo-5-[[(2S)-1-hydroxy-3-methylbut-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide

N-[4-[[[3-bromo-5-[[(2S)-1-hydroxy-3-methylbut-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide (PubChem CID 147303253) has the molecular formula C22H25BrN6O2 and a molecular weight of 485.39 g/mol. Its IUPAC name is N-[4-[[[3-bromo-5-[[(2S)-1-hydroxy-3-methylbut-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[[3-bromo-5-[[(2S)-1-hydroxy-3-methylbut-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide
PubChem CID147303253
Molecular FormulaC22H25BrN6O2
Molecular Weight485.39 g/mol
Exact Mass484.12
IUPAC NameN-[4-[[[3-bromo-5-[[(2S)-1-hydroxy-3-methylbut-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide
SMILESC=C(C)[C@@H](CO)Nc1cc(NCc2ccc(NC(=O)C3CC3)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C22H25BrN6O2/c1-13(2)18(12-30)27-19-9-20(29-21(28-19)17(23)11-25-29)24-10-14-3-7-16(8-4-14)26-22(31)15-5-6-15/h3-4,7-9,11,15,18,24,30H,1,5-6,10,12H2,2H3,(H,26,31)(H,27,28)/t18-/m1/s1
InChIKeyCWMWOHMEECIZPX-GOSISDBHSA-N
XLogP3.80
TPSA103.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[[[3-bromo-5-[[(2S)-1-hydroxy-3-methylbut-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-[4-[[[3-bromo-5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 58830526
N-[4-[[[3-bromo-5-[[(3R)-1-hydroxyhexan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 159811627
N-[4-[[[3-bromo-5-[[(2R)-1-hydroxypropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide
CID 58830528
2-[[3-bromo-7-[[4-(methylamino)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethanol
CID 143090038
CID 89298208
CID 89298208
CID 89298176
CID 89298176
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]cycloheptanecarboxamide
CID 21068337
CID 89298178
CID 89298178
N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cycloheptanecarboxamide
CID 21067621
(2R)-2-amino-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethanol
CID 70806600
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methyl-3-phenylpropanamide
CID 21068167
(2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pentan-1-ol
CID 58812673

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[3-bromo-5-[[(2S)-1-hydroxy-3-methylbut-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[[3-bromo-5-[[(2S)-1-hydroxy-3-methylbut-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide (CID 147303253) is N-[4-[[[3-bromo-5-[[(2S)-1-hydroxy-3-methylbut-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[[3-bromo-5-[[(2S)-1-hydroxy-3-methylbut-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[[3-bromo-5-[[(2S)-1-hydroxy-3-methylbut-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide is C=C(C)[C@@H](CO)Nc1cc(NCc2ccc(NC(=O)C3CC3)cc2)n2ncc(Br)c2n1.
What is the InChIKey of N-[4-[[[3-bromo-5-[[(2S)-1-hydroxy-3-methylbut-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide?
The InChIKey is CWMWOHMEECIZPX-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25BrN6O2/c1-13(2)18(12-30)27-19-9-20(29-21(28-19)17(23)11-25-29)24-10-14-3-7-16(8-4-14)26-22(31)15-5-6-15/h3-4,7-9,11,15,18,24,30H,1,5-6,10,12H2,2H3,(H,26,31)(H,27,28)/t18-/m1/s1.
What are the key properties of N-[4-[[[3-bromo-5-[[(2S)-1-hydroxy-3-methylbut-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide?
N-[4-[[[3-bromo-5-[[(2S)-1-hydroxy-3-methylbut-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide has a molecular weight of 485.39 g/mol, XLogP of 3.80, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[3-bromo-5-[[(2S)-1-hydroxy-3-methylbut-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 147303253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).