3-bromo-5-(2-chlorophenyl)-N-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C25H24BrCl2N5O2S — CID 21066812

IUPAC3-bromo-5-(2-chlorophenyl)-N-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1
InChIInChI=1S/C25H24BrCl2N5O2S/c26-21-15-30-33-24(13-23(31-25(21)33)20-3-1-2-4-22(20)28)29-14-17-9-11-32(12-10-17)36(34,35)16-18-5-7-19(27)8-6-18/h1-8,13,15,17,29H,9-12,14,16H2
InChIKeyBHYDUNMCUHRTOV-UHFFFAOYSA-N
MW609.38 g/mol
LogP6.12
Rot. Bonds7

About 3-bromo-5-(2-chlorophenyl)-N-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(2-chlorophenyl)-N-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066812) has the molecular formula C25H24BrCl2N5O2S and a molecular weight of 609.38 g/mol. Its IUPAC name is 3-bromo-5-(2-chlorophenyl)-N-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-(2-chlorophenyl)-N-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21066812
Molecular FormulaC25H24BrCl2N5O2S
Molecular Weight609.38 g/mol
Exact Mass607.02
IUPAC Name3-bromo-5-(2-chlorophenyl)-N-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1
InChIInChI=1S/C25H24BrCl2N5O2S/c26-21-15-30-33-24(13-23(31-25(21)33)20-3-1-2-4-22(20)28)29-14-17-9-11-32(12-10-17)36(34,35)16-18-5-7-19(27)8-6-18/h1-8,13,15,17,29H,9-12,14,16H2
InChIKeyBHYDUNMCUHRTOV-UHFFFAOYSA-N
XLogP6.12
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.38
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-5-(2-chlorophenyl)-N-[[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066656
2-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 21065641
3-bromo-5-(2-chlorophenyl)-N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066732
3-bromo-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143090093
3-bromo-5-(2-chlorophenyl)-N-[[1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066666
3-bromo-5-(2-chlorophenyl)-N-[(1-cyclobutylpiperidin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066879
4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxamide
CID 21066310
3-bromo-5-(2-chlorophenyl)-N-[[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066794
3-bromo-N-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 58781278
3-bromo-N-[[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067069
4-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzene-1,2-diol
CID 145499769
3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]propane-1-thiol
CID 58781329

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-chlorophenyl)-N-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-(2-chlorophenyl)-N-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066812) is 3-bromo-5-(2-chlorophenyl)-N-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-(2-chlorophenyl)-N-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-(2-chlorophenyl)-N-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is O=S(=O)(Cc1ccc(Cl)cc1)N1CCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1.
What is the InChIKey of 3-bromo-5-(2-chlorophenyl)-N-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is BHYDUNMCUHRTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrCl2N5O2S/c26-21-15-30-33-24(13-23(31-25(21)33)20-3-1-2-4-22(20)28)29-14-17-9-11-32(12-10-17)36(34,35)16-18-5-7-19(27)8-6-18/h1-8,13,15,17,29H,9-12,14,16H2.
What are the key properties of 3-bromo-5-(2-chlorophenyl)-N-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-(2-chlorophenyl)-N-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 609.38 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-chlorophenyl)-N-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).