1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone

C23H24FN7OS — CID 58154333

IUPAC1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone
SMILESO=C(Cc1ccc(Sc2nc(Nc3ncn[nH]3)cc(N3CC(F)(C4CC4)C3)n2)cc1)C1CC1
InChIInChI=1S/C23H24FN7OS/c24-23(16-5-6-16)11-31(12-23)20-10-19(27-21-25-13-26-30-21)28-22(29-20)33-17-7-1-14(2-8-17)9-18(32)15-3-4-15/h1-2,7-8,10,13,15-16H,3-6,9,11-12H2,(H2,25,26,27,28,29,30)
InChIKeyHWWOFZAQDQKSSZ-UHFFFAOYSA-N
MW465.56 g/mol
LogP3.95
Rot. Bonds9

About 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone

1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone (PubChem CID 58154333) has the molecular formula C23H24FN7OS and a molecular weight of 465.56 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone
PubChem CID58154333
Molecular FormulaC23H24FN7OS
Molecular Weight465.56 g/mol
Exact Mass465.17
IUPAC Name1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone
SMILESO=C(Cc1ccc(Sc2nc(Nc3ncn[nH]3)cc(N3CC(F)(C4CC4)C3)n2)cc1)C1CC1
InChIInChI=1S/C23H24FN7OS/c24-23(16-5-6-16)11-31(12-23)20-10-19(27-21-25-13-26-30-21)28-22(29-20)33-17-7-1-14(2-8-17)9-18(32)15-3-4-15/h1-2,7-8,10,13,15-16H,3-6,9,11-12H2,(H2,25,26,27,28,29,30)
InChIKeyHWWOFZAQDQKSSZ-UHFFFAOYSA-N
XLogP3.95
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone (CID 58154333) is 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone is O=C(Cc1ccc(Sc2nc(Nc3ncn[nH]3)cc(N3CC(F)(C4CC4)C3)n2)cc1)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone?
The InChIKey is HWWOFZAQDQKSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7OS/c24-23(16-5-6-16)11-31(12-23)20-10-19(27-21-25-13-26-30-21)28-22(29-20)33-17-7-1-14(2-8-17)9-18(32)15-3-4-15/h1-2,7-8,10,13,15-16H,3-6,9,11-12H2,(H2,25,26,27,28,29,30).
What are the key properties of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone?
1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone has a molecular weight of 465.56 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone is sourced from PubChem (CID 58154333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).