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

C31H30BrN5O — CID 142871502

IUPAC2-[3-bromo-7-[[1-[(3-phenylphenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
SMILESOc1ccccc1-c1cc(NCC2CCCN(Cc3cccc(-c4ccccc4)c3)C2)n2ncc(Br)c2n1
InChIInChI=1S/C31H30BrN5O/c32-27-19-34-37-30(17-28(35-31(27)37)26-13-4-5-14-29(26)38)33-18-23-9-7-15-36(21-23)20-22-8-6-12-25(16-22)24-10-2-1-3-11-24/h1-6,8,10-14,16-17,19,23,33,38H,7,9,15,18,20-21H2
InChIKeyBKSDBVKPXZFJOE-UHFFFAOYSA-N
MW568.52 g/mol
LogP6.86
Rot. Bonds7

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

2-[3-bromo-7-[[1-[(3-phenylphenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol (PubChem CID 142871502) has the molecular formula C31H30BrN5O and a molecular weight of 568.52 g/mol. Its IUPAC name is 2-[3-bromo-7-[[1-[(3-phenylphenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name2-[3-bromo-7-[[1-[(3-phenylphenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
PubChem CID142871502
Molecular FormulaC31H30BrN5O
Molecular Weight568.52 g/mol
Exact Mass567.16
IUPAC Name2-[3-bromo-7-[[1-[(3-phenylphenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
SMILESOc1ccccc1-c1cc(NCC2CCCN(Cc3cccc(-c4ccccc4)c3)C2)n2ncc(Br)c2n1
InChIInChI=1S/C31H30BrN5O/c32-27-19-34-37-30(17-28(35-31(27)37)26-13-4-5-14-29(26)38)33-18-23-9-7-15-36(21-23)20-22-8-6-12-25(16-22)24-10-2-1-3-11-24/h1-6,8,10-14,16-17,19,23,33,38H,7,9,15,18,20-21H2
InChIKeyBKSDBVKPXZFJOE-UHFFFAOYSA-N
XLogP6.86
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.52
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[3-bromo-7-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 143441416
3-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]phenol
CID 21065784
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-(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
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
methyl 4-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzoate
CID 21067318
2-[3-bromo-7-[[1-(oxan-4-yl)piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 143441919
[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
1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one;ethane
CID 142871505
2-[3-bromo-7-[[1-(4-methylphenyl)sulfinylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 143090388
1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 143090578

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-7-[[1-[(3-phenylphenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
The IUPAC name of 2-[3-bromo-7-[[1-[(3-phenylphenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol (CID 142871502) is 2-[3-bromo-7-[[1-[(3-phenylphenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol.
What is the SMILES notation for 2-[3-bromo-7-[[1-[(3-phenylphenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
The canonical SMILES for 2-[3-bromo-7-[[1-[(3-phenylphenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol is Oc1ccccc1-c1cc(NCC2CCCN(Cc3cccc(-c4ccccc4)c3)C2)n2ncc(Br)c2n1.
What is the InChIKey of 2-[3-bromo-7-[[1-[(3-phenylphenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
The InChIKey is BKSDBVKPXZFJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BrN5O/c32-27-19-34-37-30(17-28(35-31(27)37)26-13-4-5-14-29(26)38)33-18-23-9-7-15-36(21-23)20-22-8-6-12-25(16-22)24-10-2-1-3-11-24/h1-6,8,10-14,16-17,19,23,33,38H,7,9,15,18,20-21H2.
What are the key properties of 2-[3-bromo-7-[[1-[(3-phenylphenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
2-[3-bromo-7-[[1-[(3-phenylphenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol has a molecular weight of 568.52 g/mol, XLogP of 6.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-7-[[1-[(3-phenylphenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol is sourced from PubChem (CID 142871502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).