[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-[(4-chlorophenyl)methyl]piperazin-2-yl]methanol

C17H18BrClN6O — CID 11683579

IUPAC[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-[(4-chlorophenyl)methyl]piperazin-2-yl]methanol
SMILESOCC1CN(c2ncnc3n[nH]c(Br)c23)CCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H18BrClN6O/c18-15-14-16(23-22-15)20-10-21-17(14)25-6-5-24(13(8-25)9-26)7-11-1-3-12(19)4-2-11/h1-4,10,13,26H,5-9H2,(H,20,21,22,23)
InChIKeyBSMOPWRSRTXLSN-UHFFFAOYSA-N
MW437.73 g/mol
LogP2.45
Rot. Bonds4

About [4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-[(4-chlorophenyl)methyl]piperazin-2-yl]methanol

[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-[(4-chlorophenyl)methyl]piperazin-2-yl]methanol (PubChem CID 11683579) has the molecular formula C17H18BrClN6O and a molecular weight of 437.73 g/mol. Its IUPAC name is [4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-[(4-chlorophenyl)methyl]piperazin-2-yl]methanol.

Molecular Properties

Compound Name[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-[(4-chlorophenyl)methyl]piperazin-2-yl]methanol
PubChem CID11683579
Molecular FormulaC17H18BrClN6O
Molecular Weight437.73 g/mol
Exact Mass436.04
IUPAC Name[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-[(4-chlorophenyl)methyl]piperazin-2-yl]methanol
SMILESOCC1CN(c2ncnc3n[nH]c(Br)c23)CCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H18BrClN6O/c18-15-14-16(23-22-15)20-10-21-17(14)25-6-5-24(13(8-25)9-26)7-11-1-3-12(19)4-2-11/h1-4,10,13,26H,5-9H2,(H,20,21,22,23)
InChIKeyBSMOPWRSRTXLSN-UHFFFAOYSA-N
XLogP2.45
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.73
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-[(4-chlorophenyl)methyl]piperazin-2-yl]methanol?
The IUPAC name of [4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-[(4-chlorophenyl)methyl]piperazin-2-yl]methanol (CID 11683579) is [4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-[(4-chlorophenyl)methyl]piperazin-2-yl]methanol.
What is the SMILES notation for [4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-[(4-chlorophenyl)methyl]piperazin-2-yl]methanol?
The canonical SMILES for [4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-[(4-chlorophenyl)methyl]piperazin-2-yl]methanol is OCC1CN(c2ncnc3n[nH]c(Br)c23)CCN1Cc1ccc(Cl)cc1.
What is the InChIKey of [4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-[(4-chlorophenyl)methyl]piperazin-2-yl]methanol?
The InChIKey is BSMOPWRSRTXLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN6O/c18-15-14-16(23-22-15)20-10-21-17(14)25-6-5-24(13(8-25)9-26)7-11-1-3-12(19)4-2-11/h1-4,10,13,26H,5-9H2,(H,20,21,22,23).
What are the key properties of [4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-[(4-chlorophenyl)methyl]piperazin-2-yl]methanol?
[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-[(4-chlorophenyl)methyl]piperazin-2-yl]methanol has a molecular weight of 437.73 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-[(4-chlorophenyl)methyl]piperazin-2-yl]methanol is sourced from PubChem (CID 11683579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).