trans-(1S,2S)-2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexan-1-ol

C16H25N5O — CID 56911221

IUPACtrans-(1S,2S)-2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
SMILESCn1ncc2c(N[C@H]3CCCC[C@@H]3O)nc(C(C)(C)C)nc21
InChIInChI=1S/C16H25N5O/c1-16(2,3)15-19-13(10-9-17-21(4)14(10)20-15)18-11-7-5-6-8-12(11)22/h9,11-12,22H,5-8H2,1-4H3,(H,18,19,20)/t11-,12-/m0/s1
InChIKeyARIOMVNFTCEGLZ-RYUDHWBXSA-N
MW303.41 g/mol
LogP2.38
Rot. Bonds2

About trans-(1S,2S)-2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexan-1-ol

trans-(1S,2S)-2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexan-1-ol (PubChem CID 56911221) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
PubChem CID56911221
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Nametrans-(1S,2S)-2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
SMILESCn1ncc2c(N[C@H]3CCCC[C@@H]3O)nc(C(C)(C)C)nc21
InChIInChI=1S/C16H25N5O/c1-16(2,3)15-19-13(10-9-17-21(4)14(10)20-15)18-11-7-5-6-8-12(11)22/h9,11-12,22H,5-8H2,1-4H3,(H,18,19,20)/t11-,12-/m0/s1
InChIKeyARIOMVNFTCEGLZ-RYUDHWBXSA-N
XLogP2.38
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexan-1-ol (CID 56911221) is trans-(1S,2S)-2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexan-1-ol is Cn1ncc2c(N[C@H]3CCCC[C@@H]3O)nc(C(C)(C)C)nc21.
What is the InChIKey of trans-(1S,2S)-2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexan-1-ol?
The InChIKey is ARIOMVNFTCEGLZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H25N5O/c1-16(2,3)15-19-13(10-9-17-21(4)14(10)20-15)18-11-7-5-6-8-12(11)22/h9,11-12,22H,5-8H2,1-4H3,(H,18,19,20)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexan-1-ol?
trans-(1S,2S)-2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexan-1-ol has a molecular weight of 303.41 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexan-1-ol is sourced from PubChem (CID 56911221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).