2-[[4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]phenol

C24H25BrN6O — CID 88986815

IUPAC2-[[4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]phenol
SMILESNc1ccccc1-c1cc(NC2CCN(Cc3ccccc3O)CC2)n2ncc(Br)c2n1
InChIInChI=1S/C24H25BrN6O/c25-19-14-27-31-23(13-21(29-24(19)31)18-6-2-3-7-20(18)26)28-17-9-11-30(12-10-17)15-16-5-1-4-8-22(16)32/h1-8,13-14,17,28,32H,9-12,15,26H2
InChIKeyDMPKKGJPWDEJAY-UHFFFAOYSA-N
MW493.41 g/mol
LogP4.52
Rot. Bonds5

About 2-[[4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]phenol

2-[[4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]phenol (PubChem CID 88986815) has the molecular formula C24H25BrN6O and a molecular weight of 493.41 g/mol. Its IUPAC name is 2-[[4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]phenol
PubChem CID88986815
Molecular FormulaC24H25BrN6O
Molecular Weight493.41 g/mol
Exact Mass492.13
IUPAC Name2-[[4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]phenol
SMILESNc1ccccc1-c1cc(NC2CCN(Cc3ccccc3O)CC2)n2ncc(Br)c2n1
InChIInChI=1S/C24H25BrN6O/c25-19-14-27-31-23(13-21(29-24(19)31)18-6-2-3-7-20(18)26)28-17-9-11-30(12-10-17)15-16-5-1-4-8-22(16)32/h1-8,13-14,17,28,32H,9-12,15,26H2
InChIKeyDMPKKGJPWDEJAY-UHFFFAOYSA-N
XLogP4.52
TPSA91.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]phenol?
The IUPAC name of 2-[[4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]phenol (CID 88986815) is 2-[[4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]phenol?
The canonical SMILES for 2-[[4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]phenol is Nc1ccccc1-c1cc(NC2CCN(Cc3ccccc3O)CC2)n2ncc(Br)c2n1.
What is the InChIKey of 2-[[4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]phenol?
The InChIKey is DMPKKGJPWDEJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN6O/c25-19-14-27-31-23(13-21(29-24(19)31)18-6-2-3-7-20(18)26)28-17-9-11-30(12-10-17)15-16-5-1-4-8-22(16)32/h1-8,13-14,17,28,32H,9-12,15,26H2.
What are the key properties of 2-[[4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]phenol?
2-[[4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]phenol has a molecular weight of 493.41 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 88986815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).