2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)morpholin-3-yl]-1-thiophen-2-ylethanol

C16H18BrN5O2S — CID 133347782

IUPAC2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)morpholin-3-yl]-1-thiophen-2-ylethanol
SMILESCn1nc(Br)c2c(N3CCOCC3CC(O)c3cccs3)ncnc21
InChIInChI=1S/C16H18BrN5O2S/c1-21-15-13(14(17)20-21)16(19-9-18-15)22-4-5-24-8-10(22)7-11(23)12-3-2-6-25-12/h2-3,6,9-11,23H,4-5,7-8H2,1H3
InChIKeyVOTCCDXDXZZDRU-UHFFFAOYSA-N
MW424.32 g/mol
LogP2.52
Rot. Bonds4

About 2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)morpholin-3-yl]-1-thiophen-2-ylethanol

2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)morpholin-3-yl]-1-thiophen-2-ylethanol (PubChem CID 133347782) has the molecular formula C16H18BrN5O2S and a molecular weight of 424.32 g/mol. Its IUPAC name is 2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)morpholin-3-yl]-1-thiophen-2-ylethanol.

Molecular Properties

Compound Name2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)morpholin-3-yl]-1-thiophen-2-ylethanol
PubChem CID133347782
Molecular FormulaC16H18BrN5O2S
Molecular Weight424.32 g/mol
Exact Mass423.04
IUPAC Name2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)morpholin-3-yl]-1-thiophen-2-ylethanol
SMILESCn1nc(Br)c2c(N3CCOCC3CC(O)c3cccs3)ncnc21
InChIInChI=1S/C16H18BrN5O2S/c1-21-15-13(14(17)20-21)16(19-9-18-15)22-4-5-24-8-10(22)7-11(23)12-3-2-6-25-12/h2-3,6,9-11,23H,4-5,7-8H2,1H3
InChIKeyVOTCCDXDXZZDRU-UHFFFAOYSA-N
XLogP2.52
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[3-(2-hydroxy-2-thiophen-2-ylethyl)morpholin-4-yl]pyrazine-2-carbonitrile
CID 133485968
2-[4-(2-tert-butylpyrimidin-4-yl)morpholin-3-yl]-1-thiophen-2-ylethanol
CID 133347736
2-[4-(3-bromo-5-nitro-2-pyridinyl)morpholin-3-yl]-1-thiophen-2-ylethanol
CID 133347831
3-chloro-6-[3-(2-hydroxy-2-thiophen-2-ylethyl)morpholin-4-yl]pyridine-2-carbonitrile
CID 133347824
2-[4-(1,3-benzothiazol-2-yl)morpholin-3-yl]-1-thiophen-2-ylethanol
CID 133347732
1-thiophen-2-yl-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]morpholin-3-yl]ethanol
CID 133419303
2-[4-(2-ethylsulfanylethyl)morpholin-3-yl]-1-thiophen-2-ylethanol
CID 111976091
(1S)-2-[(3S)-4-(2-pyridin-4-ylethyl)morpholin-3-yl]-1-thiophen-2-ylethanol
CID 124734755
(2S)-1-[3-(2-hydroxy-2-thiophen-2-ylethyl)morpholin-4-yl]-2-phenylpropan-1-one
CID 122140829
2-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanol
CID 111976076
(1S)-2-[(3R)-4-(6,7-difluoroquinazolin-4-yl)morpholin-3-yl]-1-phenylethanol
CID 99698510
[3-(2-hydroxy-2-thiophen-2-ylethyl)morpholin-4-yl]-(2-methylpyrrolidin-2-yl)methanone
CID 110011953

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)morpholin-3-yl]-1-thiophen-2-ylethanol?
The IUPAC name of 2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)morpholin-3-yl]-1-thiophen-2-ylethanol (CID 133347782) is 2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)morpholin-3-yl]-1-thiophen-2-ylethanol.
What is the SMILES notation for 2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)morpholin-3-yl]-1-thiophen-2-ylethanol?
The canonical SMILES for 2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)morpholin-3-yl]-1-thiophen-2-ylethanol is Cn1nc(Br)c2c(N3CCOCC3CC(O)c3cccs3)ncnc21.
What is the InChIKey of 2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)morpholin-3-yl]-1-thiophen-2-ylethanol?
The InChIKey is VOTCCDXDXZZDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O2S/c1-21-15-13(14(17)20-21)16(19-9-18-15)22-4-5-24-8-10(22)7-11(23)12-3-2-6-25-12/h2-3,6,9-11,23H,4-5,7-8H2,1H3.
What are the key properties of 2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)morpholin-3-yl]-1-thiophen-2-ylethanol?
2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)morpholin-3-yl]-1-thiophen-2-ylethanol has a molecular weight of 424.32 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)morpholin-3-yl]-1-thiophen-2-ylethanol is sourced from PubChem (CID 133347782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).