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

C23H25BrClN5S — CID 70877246

IUPAC3-bromo-5-(2-chlorophenyl)-N-[[1-(2,3-dihydrothiophen-3-ylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESClc1ccccc1-c1cc(NCC2CCCN(CC3C=CSC3)C2)n2ncc(Br)c2n1
InChIInChI=1S/C23H25BrClN5S/c24-19-12-27-30-22(10-21(28-23(19)30)18-5-1-2-6-20(18)25)26-11-16-4-3-8-29(13-16)14-17-7-9-31-15-17/h1-2,5-7,9-10,12,16-17,26H,3-4,8,11,13-15H2
InChIKeyJWORYYFNCQIRHU-UHFFFAOYSA-N
MW518.91 g/mol
LogP5.81
Rot. Bonds6

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

3-bromo-5-(2-chlorophenyl)-N-[[1-(2,3-dihydrothiophen-3-ylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 70877246) has the molecular formula C23H25BrClN5S and a molecular weight of 518.91 g/mol. Its IUPAC name is 3-bromo-5-(2-chlorophenyl)-N-[[1-(2,3-dihydrothiophen-3-ylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-(2-chlorophenyl)-N-[[1-(2,3-dihydrothiophen-3-ylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID70877246
Molecular FormulaC23H25BrClN5S
Molecular Weight518.91 g/mol
Exact Mass517.07
IUPAC Name3-bromo-5-(2-chlorophenyl)-N-[[1-(2,3-dihydrothiophen-3-ylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESClc1ccccc1-c1cc(NCC2CCCN(CC3C=CSC3)C2)n2ncc(Br)c2n1
InChIInChI=1S/C23H25BrClN5S/c24-19-12-27-30-22(10-21(28-23(19)30)18-5-1-2-6-20(18)25)26-11-16-4-3-8-29(13-16)14-17-7-9-31-15-17/h1-2,5-7,9-10,12,16-17,26H,3-4,8,11,13-15H2
InChIKeyJWORYYFNCQIRHU-UHFFFAOYSA-N
XLogP5.81
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.91
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 21066397
3-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]phenol
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CID 21067318
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-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
CID 21065996
3-bromo-N-[[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067069
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-chlorophenyl)-N-[[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
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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-[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-(2,3-dihydrothiophen-3-ylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 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) is 3-bromo-5-(2-chlorophenyl)-N-[[1-(2,3-dihydrothiophen-3-ylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-(2-chlorophenyl)-N-[[1-(2,3-dihydrothiophen-3-ylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-(2-chlorophenyl)-N-[[1-(2,3-dihydrothiophen-3-ylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is Clc1ccccc1-c1cc(NCC2CCCN(CC3C=CSC3)C2)n2ncc(Br)c2n1.
What is the InChIKey of 3-bromo-5-(2-chlorophenyl)-N-[[1-(2,3-dihydrothiophen-3-ylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is JWORYYFNCQIRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrClN5S/c24-19-12-27-30-22(10-21(28-23(19)30)18-5-1-2-6-20(18)25)26-11-16-4-3-8-29(13-16)14-17-7-9-31-15-17/h1-2,5-7,9-10,12,16-17,26H,3-4,8,11,13-15H2.
What are the key properties of 3-bromo-5-(2-chlorophenyl)-N-[[1-(2,3-dihydrothiophen-3-ylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-(2-chlorophenyl)-N-[[1-(2,3-dihydrothiophen-3-ylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 518.91 g/mol, XLogP of 5.81, 6 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-(2,3-dihydrothiophen-3-ylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 70877246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).