3-bromo-5-(2-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C32H32BrN5O — CID 143440489

IUPAC3-bromo-5-(2-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1ccccc1-c1cc(NCC2CCCN(Cc3cccc(Oc4ccccc4)c3)C2)n2ncc(Br)c2n1
InChIInChI=1S/C32H32BrN5O/c1-23-9-5-6-15-28(23)30-18-31(38-32(36-30)29(33)20-35-38)34-19-25-11-8-16-37(22-25)21-24-10-7-14-27(17-24)39-26-12-3-2-4-13-26/h2-7,9-10,12-15,17-18,20,25,34H,8,11,16,19,21-22H2,1H3
InChIKeyCJGQHUNPGYZBRI-UHFFFAOYSA-N
MW582.55 g/mol
LogP7.58
Rot. Bonds8

About 3-bromo-5-(2-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(2-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 143440489) has the molecular formula C32H32BrN5O and a molecular weight of 582.55 g/mol. Its IUPAC name is 3-bromo-5-(2-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-(2-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID143440489
Molecular FormulaC32H32BrN5O
Molecular Weight582.55 g/mol
Exact Mass581.18
IUPAC Name3-bromo-5-(2-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1ccccc1-c1cc(NCC2CCCN(Cc3cccc(Oc4ccccc4)c3)C2)n2ncc(Br)c2n1
InChIInChI=1S/C32H32BrN5O/c1-23-9-5-6-15-28(23)30-18-31(38-32(36-30)29(33)20-35-38)34-19-25-11-8-16-37(22-25)21-24-10-7-14-27(17-24)39-26-12-3-2-4-13-26/h2-7,9-10,12-15,17-18,20,25,34H,8,11,16,19,21-22H2,1H3
InChIKeyCJGQHUNPGYZBRI-UHFFFAOYSA-N
XLogP7.58
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.55
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 143441416
methyl 4-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzoate
CID 21067318
3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide
CID 142870675
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-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143090093
[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
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]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 143442073
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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-(2-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 143440489) is 3-bromo-5-(2-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-(2-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-(2-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is Cc1ccccc1-c1cc(NCC2CCCN(Cc3cccc(Oc4ccccc4)c3)C2)n2ncc(Br)c2n1.
What is the InChIKey of 3-bromo-5-(2-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is CJGQHUNPGYZBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrN5O/c1-23-9-5-6-15-28(23)30-18-31(38-32(36-30)29(33)20-35-38)34-19-25-11-8-16-37(22-25)21-24-10-7-14-27(17-24)39-26-12-3-2-4-13-26/h2-7,9-10,12-15,17-18,20,25,34H,8,11,16,19,21-22H2,1H3.
What are the key properties of 3-bromo-5-(2-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-(2-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 582.55 g/mol, XLogP of 7.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 143440489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).