2-[4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1,3-benzoxazole;dihydrochloride

C16H17Cl2N7O — CID 154920717

IUPAC2-[4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1,3-benzoxazole;dihydrochloride
SMILESCl.Cl.c1ccc2oc(N3CCN(c4ncc5cn[nH]c5n4)CC3)nc2c1
InChIInChI=1S/C16H15N7O.2ClH/c1-2-4-13-12(3-1)19-16(24-13)23-7-5-22(6-8-23)15-17-9-11-10-18-21-14(11)20-15;;/h1-4,9-10H,5-8H2,(H,17,18,20,21);2*1H
InChIKeyHMKOCSZEPBRAAU-UHFFFAOYSA-N
MW394.27 g/mol
LogP2.66
Rot. Bonds2

About 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1,3-benzoxazole;dihydrochloride

2-[4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1,3-benzoxazole;dihydrochloride (PubChem CID 154920717) has the molecular formula C16H17Cl2N7O and a molecular weight of 394.27 g/mol. Its IUPAC name is 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1,3-benzoxazole;dihydrochloride.

Molecular Properties

Compound Name2-[4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1,3-benzoxazole;dihydrochloride
PubChem CID154920717
Molecular FormulaC16H17Cl2N7O
Molecular Weight394.27 g/mol
Exact Mass393.09
IUPAC Name2-[4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1,3-benzoxazole;dihydrochloride
SMILESCl.Cl.c1ccc2oc(N3CCN(c4ncc5cn[nH]c5n4)CC3)nc2c1
InChIInChI=1S/C16H15N7O.2ClH/c1-2-4-13-12(3-1)19-16(24-13)23-7-5-22(6-8-23)15-17-9-11-10-18-21-14(11)20-15;;/h1-4,9-10H,5-8H2,(H,17,18,20,21);2*1H
InChIKeyHMKOCSZEPBRAAU-UHFFFAOYSA-N
XLogP2.66
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine;dihydrochloride
CID 154920541
2-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzoxazole
CID 163352457
2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzoxazole
CID 24805905
2-(4-propylpiperazin-1-yl)-1,3-benzoxazole
CID 11395660
2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole
CID 36581573
2-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]-1,3-benzoxazole
CID 154581141
7,10-bis(1,3-benzoxazol-2-yl)-1-oxa-4,13-dithia-7,10-diazacyclopentadecane
CID 15321742
4-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperidin-4-ol
CID 154570313
4-amino-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide
CID 172594354
2-[4-(2-phenoxyethyl)piperazin-1-yl]-1,3-benzoxazole
CID 146080024
2-(4-benzhydrylpiperazin-1-yl)-1,3-benzoxazole
CID 24632071

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1,3-benzoxazole;dihydrochloride?
The IUPAC name of 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1,3-benzoxazole;dihydrochloride (CID 154920717) is 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1,3-benzoxazole;dihydrochloride.
What is the SMILES notation for 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1,3-benzoxazole;dihydrochloride?
The canonical SMILES for 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1,3-benzoxazole;dihydrochloride is Cl.Cl.c1ccc2oc(N3CCN(c4ncc5cn[nH]c5n4)CC3)nc2c1.
What is the InChIKey of 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1,3-benzoxazole;dihydrochloride?
The InChIKey is HMKOCSZEPBRAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O.2ClH/c1-2-4-13-12(3-1)19-16(24-13)23-7-5-22(6-8-23)15-17-9-11-10-18-21-14(11)20-15;;/h1-4,9-10H,5-8H2,(H,17,18,20,21);2*1H.
What are the key properties of 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1,3-benzoxazole;dihydrochloride?
2-[4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1,3-benzoxazole;dihydrochloride has a molecular weight of 394.27 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1,3-benzoxazole;dihydrochloride is sourced from PubChem (CID 154920717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).