[(1S,2S)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cycloheptyl]methanol

C14H20BrN5O — CID 97009674

IUPAC[(1S,2S)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cycloheptyl]methanol
SMILESCn1nc(Br)c2c(N[C@H]3CCCCC[C@@H]3CO)ncnc21
InChIInChI=1S/C14H20BrN5O/c1-20-14-11(12(15)19-20)13(16-8-17-14)18-10-6-4-2-3-5-9(10)7-21/h8-10,21H,2-7H2,1H3,(H,16,17,18)/t9-,10+/m1/s1
InChIKeyHEFVKMLSGYCKMT-ZJUUUORDSA-N
MW354.25 g/mol
LogP2.48
Rot. Bonds3

About [(1S,2S)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cycloheptyl]methanol

[(1S,2S)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cycloheptyl]methanol (PubChem CID 97009674) has the molecular formula C14H20BrN5O and a molecular weight of 354.25 g/mol. Its IUPAC name is [(1S,2S)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cycloheptyl]methanol.

Molecular Properties

Compound Name[(1S,2S)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cycloheptyl]methanol
PubChem CID97009674
Molecular FormulaC14H20BrN5O
Molecular Weight354.25 g/mol
Exact Mass353.09
IUPAC Name[(1S,2S)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cycloheptyl]methanol
SMILESCn1nc(Br)c2c(N[C@H]3CCCCC[C@@H]3CO)ncnc21
InChIInChI=1S/C14H20BrN5O/c1-20-14-11(12(15)19-20)13(16-8-17-14)18-10-6-4-2-3-5-9(10)7-21/h8-10,21H,2-7H2,1H3,(H,16,17,18)/t9-,10+/m1/s1
InChIKeyHEFVKMLSGYCKMT-ZJUUUORDSA-N
XLogP2.48
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cycloheptyl]methanol?
The IUPAC name of [(1S,2S)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cycloheptyl]methanol (CID 97009674) is [(1S,2S)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cycloheptyl]methanol.
What is the SMILES notation for [(1S,2S)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cycloheptyl]methanol?
The canonical SMILES for [(1S,2S)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cycloheptyl]methanol is Cn1nc(Br)c2c(N[C@H]3CCCCC[C@@H]3CO)ncnc21.
What is the InChIKey of [(1S,2S)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cycloheptyl]methanol?
The InChIKey is HEFVKMLSGYCKMT-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H20BrN5O/c1-20-14-11(12(15)19-20)13(16-8-17-14)18-10-6-4-2-3-5-9(10)7-21/h8-10,21H,2-7H2,1H3,(H,16,17,18)/t9-,10+/m1/s1.
What are the key properties of [(1S,2S)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cycloheptyl]methanol?
[(1S,2S)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cycloheptyl]methanol has a molecular weight of 354.25 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cycloheptyl]methanol is sourced from PubChem (CID 97009674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).