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

C26H25BrClN5O2 — CID 21067388

IUPACN-[[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESClc1ccccc1-c1cc(NCC2CCN(Cc3cccc4c3OCO4)CC2)n2ncc(Br)c2n1
InChIInChI=1S/C26H25BrClN5O2/c27-20-14-30-33-24(12-22(31-26(20)33)19-5-1-2-6-21(19)28)29-13-17-8-10-32(11-9-17)15-18-4-3-7-23-25(18)35-16-34-23/h1-7,12,14,17,29H,8-11,13,15-16H2
InChIKeyKHEQYIIDYMFGIL-UHFFFAOYSA-N
MW554.88 g/mol
LogP5.86
Rot. Bonds6

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

N-[[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21067388) has the molecular formula C26H25BrClN5O2 and a molecular weight of 554.88 g/mol. Its IUPAC name is N-[[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21067388
Molecular FormulaC26H25BrClN5O2
Molecular Weight554.88 g/mol
Exact Mass553.09
IUPAC NameN-[[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESClc1ccccc1-c1cc(NCC2CCN(Cc3cccc4c3OCO4)CC2)n2ncc(Br)c2n1
InChIInChI=1S/C26H25BrClN5O2/c27-20-14-30-33-24(12-22(31-26(20)33)19-5-1-2-6-21(19)28)29-13-17-8-10-32(11-9-17)15-18-4-3-7-23-25(18)35-16-34-23/h1-7,12,14,17,29H,8-11,13,15-16H2
InChIKeyKHEQYIIDYMFGIL-UHFFFAOYSA-N
XLogP5.86
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.88
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-bromo-5-(2-chlorophenyl)-N-[(1-cyclobutylpiperidin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066879
3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]propane-1-thiol
CID 58781329
3-bromo-5-(2-chlorophenyl)-N-[[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066656
4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxamide
CID 21066310
1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 21065497
[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(furan-2-yl)methanone
CID 21066270
[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
ethyl 2-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
CID 21067284
[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 21066278
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-5-(2-chlorophenyl)-N-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066812

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 21067388) is N-[[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine is Clc1ccccc1-c1cc(NCC2CCN(Cc3cccc4c3OCO4)CC2)n2ncc(Br)c2n1.
What is the InChIKey of N-[[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is KHEQYIIDYMFGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrClN5O2/c27-20-14-30-33-24(12-22(31-26(20)33)19-5-1-2-6-21(19)28)29-13-17-8-10-32(11-9-17)15-18-4-3-7-23-25(18)35-16-34-23/h1-7,12,14,17,29H,8-11,13,15-16H2.
What are the key properties of N-[[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
N-[[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 554.88 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21067388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).