6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen

C23H26FN7S — CID 159414488

IUPAC6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen
SMILESCc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3cnc4ccccc4c3)n2)n[nH]1.[H][H].[H][H]
InChIInChI=1S/C23H22FN7S.2H2/c1-14-8-20(30-29-14)26-19-10-21(31-12-23(24,13-31)16-6-7-16)28-22(27-19)32-17-9-15-4-2-3-5-18(15)25-11-17;;/h2-5,8-11,16H,6-7,12-13H2,1H3,(H2,26,27,28,29,30);2*1H
InChIKeyLOZKGJBXLLJLKZ-UHFFFAOYSA-N
MW451.58 g/mol
LogP5.38
Rot. Bonds6

About 6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen

6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen (PubChem CID 159414488) has the molecular formula C23H26FN7S and a molecular weight of 451.58 g/mol. Its IUPAC name is 6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen.

Molecular Properties

Compound Name6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen
PubChem CID159414488
Molecular FormulaC23H26FN7S
Molecular Weight451.58 g/mol
Exact Mass451.20
IUPAC Name6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen
SMILESCc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3cnc4ccccc4c3)n2)n[nH]1.[H][H].[H][H]
InChIInChI=1S/C23H22FN7S.2H2/c1-14-8-20(30-29-14)26-19-10-21(31-12-23(24,13-31)16-6-7-16)28-22(27-19)32-17-9-15-4-2-3-5-18(15)25-11-17;;/h2-5,8-11,16H,6-7,12-13H2,1H3,(H2,26,27,28,29,30);2*1H
InChIKeyLOZKGJBXLLJLKZ-UHFFFAOYSA-N
XLogP5.38
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.58
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen?
The IUPAC name of 6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen (CID 159414488) is 6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen.
What is the SMILES notation for 6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen?
The canonical SMILES for 6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen is Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3cnc4ccccc4c3)n2)n[nH]1.[H][H].[H][H].
What is the InChIKey of 6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen?
The InChIKey is LOZKGJBXLLJLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7S.2H2/c1-14-8-20(30-29-14)26-19-10-21(31-12-23(24,13-31)16-6-7-16)28-22(27-19)32-17-9-15-4-2-3-5-18(15)25-11-17;;/h2-5,8-11,16H,6-7,12-13H2,1H3,(H2,26,27,28,29,30);2*1H.
What are the key properties of 6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen?
6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen has a molecular weight of 451.58 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 159414488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).