2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-3-(4-methylphenyl)propan-1-ol

C17H19BrN4O — CID 167879216

IUPAC2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-3-(4-methylphenyl)propan-1-ol
SMILESCc1ccc(CC(CO)CNc2ccn3ncc(Br)c3n2)cc1
InChIInChI=1S/C17H19BrN4O/c1-12-2-4-13(5-3-12)8-14(11-23)9-19-16-6-7-22-17(21-16)15(18)10-20-22/h2-7,10,14,23H,8-9,11H2,1H3,(H,19,21)
InChIKeyAUAVBXPHFVCWSN-UHFFFAOYSA-N
MW375.27 g/mol
LogP3.06
Rot. Bonds6

About 2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-3-(4-methylphenyl)propan-1-ol

2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-3-(4-methylphenyl)propan-1-ol (PubChem CID 167879216) has the molecular formula C17H19BrN4O and a molecular weight of 375.27 g/mol. Its IUPAC name is 2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-3-(4-methylphenyl)propan-1-ol.

Molecular Properties

Compound Name2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-3-(4-methylphenyl)propan-1-ol
PubChem CID167879216
Molecular FormulaC17H19BrN4O
Molecular Weight375.27 g/mol
Exact Mass374.07
IUPAC Name2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-3-(4-methylphenyl)propan-1-ol
SMILESCc1ccc(CC(CO)CNc2ccn3ncc(Br)c3n2)cc1
InChIInChI=1S/C17H19BrN4O/c1-12-2-4-13(5-3-12)8-14(11-23)9-19-16-6-7-22-17(21-16)15(18)10-20-22/h2-7,10,14,23H,8-9,11H2,1H3,(H,19,21)
InChIKeyAUAVBXPHFVCWSN-UHFFFAOYSA-N
XLogP3.06
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-3-(4-methylphenyl)propan-1-ol?
The IUPAC name of 2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-3-(4-methylphenyl)propan-1-ol (CID 167879216) is 2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-3-(4-methylphenyl)propan-1-ol.
What is the SMILES notation for 2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-3-(4-methylphenyl)propan-1-ol?
The canonical SMILES for 2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-3-(4-methylphenyl)propan-1-ol is Cc1ccc(CC(CO)CNc2ccn3ncc(Br)c3n2)cc1.
What is the InChIKey of 2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-3-(4-methylphenyl)propan-1-ol?
The InChIKey is AUAVBXPHFVCWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O/c1-12-2-4-13(5-3-12)8-14(11-23)9-19-16-6-7-22-17(21-16)15(18)10-20-22/h2-7,10,14,23H,8-9,11H2,1H3,(H,19,21).
What are the key properties of 2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-3-(4-methylphenyl)propan-1-ol?
2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-3-(4-methylphenyl)propan-1-ol has a molecular weight of 375.27 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-3-(4-methylphenyl)propan-1-ol is sourced from PubChem (CID 167879216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).