cis-(1R,2S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol

C12H16N4O — CID 164513283

IUPACcis-(1R,2S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@@H]1Nc1ncnc2[nH]ccc12
InChIInChI=1S/C12H16N4O/c17-10-4-2-1-3-9(10)16-12-8-5-6-13-11(8)14-7-15-12/h5-7,9-10,17H,1-4H2,(H2,13,14,15,16)/t9-,10+/m0/s1
InChIKeyFIVRTGMLMASIKD-VHSXEESVSA-N
MW232.29 g/mol
LogP1.67
Rot. Bonds2

About cis-(1R,2S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol

cis-(1R,2S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol (PubChem CID 164513283) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is cis-(1R,2S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,2S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol
PubChem CID164513283
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Namecis-(1R,2S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@@H]1Nc1ncnc2[nH]ccc12
InChIInChI=1S/C12H16N4O/c17-10-4-2-1-3-9(10)16-12-8-5-6-13-11(8)14-7-15-12/h5-7,9-10,17H,1-4H2,(H2,13,14,15,16)/t9-,10+/m0/s1
InChIKeyFIVRTGMLMASIKD-VHSXEESVSA-N
XLogP1.67
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol?
The IUPAC name of cis-(1R,2S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol (CID 164513283) is cis-(1R,2S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol.
What is the SMILES notation for cis-(1R,2S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol?
The canonical SMILES for cis-(1R,2S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol is O[C@@H]1CCCC[C@@H]1Nc1ncnc2[nH]ccc12.
What is the InChIKey of cis-(1R,2S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol?
The InChIKey is FIVRTGMLMASIKD-VHSXEESVSA-N. The full InChI is InChI=1S/C12H16N4O/c17-10-4-2-1-3-9(10)16-12-8-5-6-13-11(8)14-7-15-12/h5-7,9-10,17H,1-4H2,(H2,13,14,15,16)/t9-,10+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol?
cis-(1R,2S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol has a molecular weight of 232.29 g/mol, XLogP of 1.67, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol is sourced from PubChem (CID 164513283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).