2-[6-(2-amino-5-chloropyrimidin-4-yl)-8-fluorocinnolin-3-yl]propan-2-ol

C15H13ClFN5O — CID 176685568

IUPAC2-[6-(2-amino-5-chloropyrimidin-4-yl)-8-fluorocinnolin-3-yl]propan-2-ol
SMILESCC(C)(O)c1cc2cc(-c3nc(N)ncc3Cl)cc(F)c2nn1
InChIInChI=1S/C15H13ClFN5O/c1-15(2,23)11-5-8-3-7(4-10(17)13(8)22-21-11)12-9(16)6-19-14(18)20-12/h3-6,23H,1-2H3,(H2,18,19,20)
InChIKeyNDEIJRISXZFYIM-UHFFFAOYSA-N
MW333.75 g/mol
LogP2.69
Rot. Bonds2

About 2-[6-(2-amino-5-chloropyrimidin-4-yl)-8-fluorocinnolin-3-yl]propan-2-ol

2-[6-(2-amino-5-chloropyrimidin-4-yl)-8-fluorocinnolin-3-yl]propan-2-ol (PubChem CID 176685568) has the molecular formula C15H13ClFN5O and a molecular weight of 333.75 g/mol. Its IUPAC name is 2-[6-(2-amino-5-chloropyrimidin-4-yl)-8-fluorocinnolin-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[6-(2-amino-5-chloropyrimidin-4-yl)-8-fluorocinnolin-3-yl]propan-2-ol
PubChem CID176685568
Molecular FormulaC15H13ClFN5O
Molecular Weight333.75 g/mol
Exact Mass333.08
IUPAC Name2-[6-(2-amino-5-chloropyrimidin-4-yl)-8-fluorocinnolin-3-yl]propan-2-ol
SMILESCC(C)(O)c1cc2cc(-c3nc(N)ncc3Cl)cc(F)c2nn1
InChIInChI=1S/C15H13ClFN5O/c1-15(2,23)11-5-8-3-7(4-10(17)13(8)22-21-11)12-9(16)6-19-14(18)20-12/h3-6,23H,1-2H3,(H2,18,19,20)
InChIKeyNDEIJRISXZFYIM-UHFFFAOYSA-N
XLogP2.69
TPSA97.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[5-Chloro-4-(2,4-diamino-6-methylquinazolin-7-yl)-2-pyridinyl]methanol
CID 67889366
US10172859, Example 29
CID 86292263
US10172859, Example 49
CID 118954910
US10172859, Example 46
CID 118954944
US20240300937, Example 117
CID 170319265
1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)-1-(7-fluoroquinolin-6-yl)ethanol
CID 58147542
2-[6-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propan-2-ol
CID 118126859
(4-Chloro-5-fluoropyridazin-3-yl)-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]methanol
CID 118954822
1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethane-1,2-diol
CID 126530699
2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126530979
2-[5-[3-Chloro-4-[1-[2-fluoro-5-(hydroxymethyl)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126530981
2-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]propane-1,2-diol
CID 126531233

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-amino-5-chloropyrimidin-4-yl)-8-fluorocinnolin-3-yl]propan-2-ol?
The IUPAC name of 2-[6-(2-amino-5-chloropyrimidin-4-yl)-8-fluorocinnolin-3-yl]propan-2-ol (CID 176685568) is 2-[6-(2-amino-5-chloropyrimidin-4-yl)-8-fluorocinnolin-3-yl]propan-2-ol.
What is the SMILES notation for 2-[6-(2-amino-5-chloropyrimidin-4-yl)-8-fluorocinnolin-3-yl]propan-2-ol?
The canonical SMILES for 2-[6-(2-amino-5-chloropyrimidin-4-yl)-8-fluorocinnolin-3-yl]propan-2-ol is CC(C)(O)c1cc2cc(-c3nc(N)ncc3Cl)cc(F)c2nn1.
What is the InChIKey of 2-[6-(2-amino-5-chloropyrimidin-4-yl)-8-fluorocinnolin-3-yl]propan-2-ol?
The InChIKey is NDEIJRISXZFYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN5O/c1-15(2,23)11-5-8-3-7(4-10(17)13(8)22-21-11)12-9(16)6-19-14(18)20-12/h3-6,23H,1-2H3,(H2,18,19,20).
What are the key properties of 2-[6-(2-amino-5-chloropyrimidin-4-yl)-8-fluorocinnolin-3-yl]propan-2-ol?
2-[6-(2-amino-5-chloropyrimidin-4-yl)-8-fluorocinnolin-3-yl]propan-2-ol has a molecular weight of 333.75 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-amino-5-chloropyrimidin-4-yl)-8-fluorocinnolin-3-yl]propan-2-ol is sourced from PubChem (CID 176685568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).