3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-4-methylbenzamide

C21H27BrN8O — CID 67163618

IUPAC3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCN(C)C)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
InChIInChI=1S/C21H27BrN8O/c1-14-4-5-15(21(31)23-6-7-28(2)3)12-16(14)29-8-10-30(11-9-29)20-17-18(22)26-27-19(17)24-13-25-20/h4-5,12-13H,6-11H2,1-3H3,(H,23,31)(H,24,25,26,27)
InChIKeySIODQEWTENYBSI-UHFFFAOYSA-N
MW487.41 g/mol
LogP2.04
Rot. Bonds6

About 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-4-methylbenzamide

3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-4-methylbenzamide (PubChem CID 67163618) has the molecular formula C21H27BrN8O and a molecular weight of 487.41 g/mol. Its IUPAC name is 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-4-methylbenzamide
PubChem CID67163618
Molecular FormulaC21H27BrN8O
Molecular Weight487.41 g/mol
Exact Mass486.15
IUPAC Name3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCN(C)C)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
InChIInChI=1S/C21H27BrN8O/c1-14-4-5-15(21(31)23-6-7-28(2)3)12-16(14)29-8-10-30(11-9-29)20-17-18(22)26-27-19(17)24-13-25-20/h4-5,12-13H,6-11H2,1-3H3,(H,23,31)(H,24,25,26,27)
InChIKeySIODQEWTENYBSI-UHFFFAOYSA-N
XLogP2.04
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-4-methylbenzamide (CID 67163618) is 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCN(C)C)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1.
What is the InChIKey of 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-4-methylbenzamide?
The InChIKey is SIODQEWTENYBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN8O/c1-14-4-5-15(21(31)23-6-7-28(2)3)12-16(14)29-8-10-30(11-9-29)20-17-18(22)26-27-19(17)24-13-25-20/h4-5,12-13H,6-11H2,1-3H3,(H,23,31)(H,24,25,26,27).
What are the key properties of 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-4-methylbenzamide?
3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-4-methylbenzamide has a molecular weight of 487.41 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-4-methylbenzamide is sourced from PubChem (CID 67163618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).