cis-(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexan-1-ol

C17H18FN5O — CID 67290942

IUPACcis-(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncccc23)ncc1F
InChIInChI=1S/C17H18FN5O/c18-12-9-21-16(11-8-20-15-10(11)4-3-7-19-15)23-17(12)22-13-5-1-2-6-14(13)24/h3-4,7-9,13-14,24H,1-2,5-6H2,(H,19,20)(H,21,22,23)/t13-,14+/m0/s1
InChIKeyZWSJJSHFYBJLKD-UONOGXRCSA-N
MW327.36 g/mol
LogP2.87
Rot. Bonds3

About cis-(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexan-1-ol

cis-(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 67290942) has the molecular formula C17H18FN5O and a molecular weight of 327.36 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID67290942
Molecular FormulaC17H18FN5O
Molecular Weight327.36 g/mol
Exact Mass327.15
IUPAC Namecis-(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncccc23)ncc1F
InChIInChI=1S/C17H18FN5O/c18-12-9-21-16(11-8-20-15-10(11)4-3-7-19-15)23-17(12)22-13-5-1-2-6-14(13)24/h3-4,7-9,13-14,24H,1-2,5-6H2,(H,19,20)(H,21,22,23)/t13-,14+/m0/s1
InChIKeyZWSJJSHFYBJLKD-UONOGXRCSA-N
XLogP2.87
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of cis-(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 67290942) is cis-(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for cis-(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for cis-(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexan-1-ol is O[C@@H]1CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncccc23)ncc1F.
What is the InChIKey of cis-(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is ZWSJJSHFYBJLKD-UONOGXRCSA-N. The full InChI is InChI=1S/C17H18FN5O/c18-12-9-21-16(11-8-20-15-10(11)4-3-7-19-15)23-17(12)22-13-5-1-2-6-14(13)24/h3-4,7-9,13-14,24H,1-2,5-6H2,(H,19,20)(H,21,22,23)/t13-,14+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
cis-(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 327.36 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 67290942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).