(2S)-3-cyclohexyl-2-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol

C17H27N5O — CID 70754716

IUPAC(2S)-3-cyclohexyl-2-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol
SMILESCc1nc(N[C@H](CO)CC2CCCCC2)c2c(C)nn(C)c2n1
InChIInChI=1S/C17H27N5O/c1-11-15-16(18-12(2)19-17(15)22(3)21-11)20-14(10-23)9-13-7-5-4-6-8-13/h13-14,23H,4-10H2,1-3H3,(H,18,19,20)/t14-/m0/s1
InChIKeyPUFYIVMDAZMFJY-AWEZNQCLSA-N
MW317.44 g/mol
LogP2.72
Rot. Bonds5

About (2S)-3-cyclohexyl-2-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol

(2S)-3-cyclohexyl-2-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol (PubChem CID 70754716) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol
PubChem CID70754716
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name(2S)-3-cyclohexyl-2-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol
SMILESCc1nc(N[C@H](CO)CC2CCCCC2)c2c(C)nn(C)c2n1
InChIInChI=1S/C17H27N5O/c1-11-15-16(18-12(2)19-17(15)22(3)21-11)20-14(10-23)9-13-7-5-4-6-8-13/h13-14,23H,4-10H2,1-3H3,(H,18,19,20)/t14-/m0/s1
InChIKeyPUFYIVMDAZMFJY-AWEZNQCLSA-N
XLogP2.72
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol?
The IUPAC name of (2S)-3-cyclohexyl-2-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol (CID 70754716) is (2S)-3-cyclohexyl-2-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol?
The canonical SMILES for (2S)-3-cyclohexyl-2-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol is Cc1nc(N[C@H](CO)CC2CCCCC2)c2c(C)nn(C)c2n1.
What is the InChIKey of (2S)-3-cyclohexyl-2-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol?
The InChIKey is PUFYIVMDAZMFJY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N5O/c1-11-15-16(18-12(2)19-17(15)22(3)21-11)20-14(10-23)9-13-7-5-4-6-8-13/h13-14,23H,4-10H2,1-3H3,(H,18,19,20)/t14-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol?
(2S)-3-cyclohexyl-2-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol has a molecular weight of 317.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol is sourced from PubChem (CID 70754716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).