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

C25H25BrClN5O — CID 21065784

IUPAC3-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]phenol
SMILESOc1cccc(CN2CCCC(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)C2)c1
InChIInChI=1S/C25H25BrClN5O/c26-21-14-29-32-24(12-23(30-25(21)32)20-8-1-2-9-22(20)27)28-13-18-6-4-10-31(16-18)15-17-5-3-7-19(33)11-17/h1-3,5,7-9,11-12,14,18,28,33H,4,6,10,13,15-16H2
InChIKeyRWUIIIJGKZTEBN-UHFFFAOYSA-N
MW526.87 g/mol
LogP5.84
Rot. Bonds6

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

3-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]phenol (PubChem CID 21065784) has the molecular formula C25H25BrClN5O and a molecular weight of 526.87 g/mol. Its IUPAC name is 3-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]phenol
PubChem CID21065784
Molecular FormulaC25H25BrClN5O
Molecular Weight526.87 g/mol
Exact Mass525.09
IUPAC Name3-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]phenol
SMILESOc1cccc(CN2CCCC(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)C2)c1
InChIInChI=1S/C25H25BrClN5O/c26-21-14-29-32-24(12-23(30-25(21)32)20-8-1-2-9-22(20)27)28-13-18-6-4-10-31(16-18)15-17-5-3-7-19(33)11-17/h1-3,5,7-9,11-12,14,18,28,33H,4,6,10,13,15-16H2
InChIKeyRWUIIIJGKZTEBN-UHFFFAOYSA-N
XLogP5.84
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.87
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-bromo-7-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 143441416
2-[3-bromo-7-[[1-[(3-phenylphenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142871502
4-[[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzene-1,2-diol
CID 142870457
methyl 4-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzoate
CID 21067318
[5-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]furan-2-yl]methanol
CID 21066397
3-bromo-5-(2-chlorophenyl)-N-[[1-(5-tricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5,9(13),10-hexaenylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 143441924
3-bromo-5-(2-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 143440489
3-bromo-5-(2-chlorophenyl)-N-[[1-(2,3-dihydrothiophen-3-ylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 70877246
3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
CID 21065996
3-bromo-5-(2-chlorophenyl)-N-[(1-cyclobutylpiperidin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066879
3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
CID 143440863
2-[3-bromo-7-[[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142871514

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]phenol?
The IUPAC name of 3-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]phenol (CID 21065784) is 3-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]phenol?
The canonical SMILES for 3-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]phenol is Oc1cccc(CN2CCCC(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)C2)c1.
What is the InChIKey of 3-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]phenol?
The InChIKey is RWUIIIJGKZTEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrClN5O/c26-21-14-29-32-24(12-23(30-25(21)32)20-8-1-2-9-22(20)27)28-13-18-6-4-10-31(16-18)15-17-5-3-7-19(33)11-17/h1-3,5,7-9,11-12,14,18,28,33H,4,6,10,13,15-16H2.
What are the key properties of 3-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]phenol?
3-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]phenol has a molecular weight of 526.87 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 21065784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).