2-[3-bromo-7-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol

C25H24BrCl2N5O — CID 143441416

IUPAC2-[3-bromo-7-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
SMILESOc1ccccc1-c1cc(NCC2CCCN(Cc3ccc(Cl)c(Cl)c3)C2)n2ncc(Br)c2n1
InChIInChI=1S/C25H24BrCl2N5O/c26-19-13-30-33-24(11-22(31-25(19)33)18-5-1-2-6-23(18)34)29-12-17-4-3-9-32(15-17)14-16-7-8-20(27)21(28)10-16/h1-2,5-8,10-11,13,17,29,34H,3-4,9,12,14-15H2
InChIKeyGAXLXPWMYCFVTP-UHFFFAOYSA-N
MW561.31 g/mol
LogP6.50
Rot. Bonds6

About 2-[3-bromo-7-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol

2-[3-bromo-7-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol (PubChem CID 143441416) has the molecular formula C25H24BrCl2N5O and a molecular weight of 561.31 g/mol. Its IUPAC name is 2-[3-bromo-7-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name2-[3-bromo-7-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
PubChem CID143441416
Molecular FormulaC25H24BrCl2N5O
Molecular Weight561.31 g/mol
Exact Mass559.05
IUPAC Name2-[3-bromo-7-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
SMILESOc1ccccc1-c1cc(NCC2CCCN(Cc3ccc(Cl)c(Cl)c3)C2)n2ncc(Br)c2n1
InChIInChI=1S/C25H24BrCl2N5O/c26-19-13-30-33-24(11-22(31-25(19)33)18-5-1-2-6-23(18)34)29-12-17-4-3-9-32(15-17)14-16-7-8-20(27)21(28)10-16/h1-2,5-8,10-11,13,17,29,34H,3-4,9,12,14-15H2
InChIKeyGAXLXPWMYCFVTP-UHFFFAOYSA-N
XLogP6.50
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.31
LogP ≤ 56.50
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
3-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]phenol
CID 21065784
2-[3-bromo-7-[[1-[(3-phenylphenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142871502
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
2-[3-bromo-7-[[1-(oxan-4-yl)piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 143441919
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
3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
CID 143440863
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
2-[3-bromo-7-[[1-(4-methylphenyl)sulfinylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 143090388

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-7-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
The IUPAC name of 2-[3-bromo-7-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol (CID 143441416) is 2-[3-bromo-7-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol.
What is the SMILES notation for 2-[3-bromo-7-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
The canonical SMILES for 2-[3-bromo-7-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol is Oc1ccccc1-c1cc(NCC2CCCN(Cc3ccc(Cl)c(Cl)c3)C2)n2ncc(Br)c2n1.
What is the InChIKey of 2-[3-bromo-7-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
The InChIKey is GAXLXPWMYCFVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrCl2N5O/c26-19-13-30-33-24(11-22(31-25(19)33)18-5-1-2-6-23(18)34)29-12-17-4-3-9-32(15-17)14-16-7-8-20(27)21(28)10-16/h1-2,5-8,10-11,13,17,29,34H,3-4,9,12,14-15H2.
What are the key properties of 2-[3-bromo-7-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
2-[3-bromo-7-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol has a molecular weight of 561.31 g/mol, XLogP of 6.50, 6 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-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol is sourced from PubChem (CID 143441416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).