2-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenol

C24H25BrN6O — CID 21065621

IUPAC2-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenol
SMILESOc1ccccc1CN1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C24H25BrN6O/c25-20-14-28-31-23(27-13-17-5-3-9-26-12-17)11-21(29-24(20)31)18-7-4-10-30(15-18)16-19-6-1-2-8-22(19)32/h1-3,5-6,8-9,11-12,14,18,27,32H,4,7,10,13,15-16H2
InChIKeySYAOQCMXDHCCRO-UHFFFAOYSA-N
MW493.41 g/mol
LogP4.58
Rot. Bonds6

About 2-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenol

2-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenol (PubChem CID 21065621) has the molecular formula C24H25BrN6O and a molecular weight of 493.41 g/mol. Its IUPAC name is 2-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenol
PubChem CID21065621
Molecular FormulaC24H25BrN6O
Molecular Weight493.41 g/mol
Exact Mass492.13
IUPAC Name2-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenol
SMILESOc1ccccc1CN1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C24H25BrN6O/c25-20-14-28-31-23(27-13-17-5-3-9-26-12-17)11-21(29-24(20)31)18-7-4-10-30(15-18)16-19-6-1-2-8-22(19)32/h1-3,5-6,8-9,11-12,14,18,27,32H,4,7,10,13,15-16H2
InChIKeySYAOQCMXDHCCRO-UHFFFAOYSA-N
XLogP4.58
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066490
5-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066077
5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066079
1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-naphthalen-1-ylethanone
CID 21065337
3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066491
3-bromo-5-[1-(oxan-4-yl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067161
[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-naphthalen-1-ylmethanone
CID 21065880
3-bromo-5-(1-cyclopentylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066600
3-bromo-5-[1-[4-(iodomethyl)cyclohexyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 89234669
3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,5-dichlorophenyl)piperidine-1-carboxamide
CID 21065936
3-bromo-5-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066482
1-benzofuran-2-yl-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 21067250

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenol?
The IUPAC name of 2-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenol (CID 21065621) is 2-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenol?
The canonical SMILES for 2-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenol is Oc1ccccc1CN1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1.
What is the InChIKey of 2-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenol?
The InChIKey is SYAOQCMXDHCCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN6O/c25-20-14-28-31-23(27-13-17-5-3-9-26-12-17)11-21(29-24(20)31)18-7-4-10-30(15-18)16-19-6-1-2-8-22(19)32/h1-3,5-6,8-9,11-12,14,18,27,32H,4,7,10,13,15-16H2.
What are the key properties of 2-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenol?
2-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenol has a molecular weight of 493.41 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 21065621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).