1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one

C25H28FN5OS — CID 161147384

IUPAC1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
SMILESCCC(=O)Cc1ccc(Sc2nc(NC3=NCC(C)=C3)cc(N3CC(F)(C4CC4)C3)n2)cc1
InChIInChI=1S/C25H28FN5OS/c1-3-19(32)11-17-4-8-20(9-5-17)33-24-29-22(28-21-10-16(2)13-27-21)12-23(30-24)31-14-25(26,15-31)18-6-7-18/h4-5,8-10,12,18H,3,6-7,11,13-15H2,1-2H3,(H,27,28,29,30)
InChIKeyBWJGUKHKJPSWLY-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.86
Rot. Bonds8

About 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one

1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one (PubChem CID 161147384) has the molecular formula C25H28FN5OS and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

Molecular Properties

Compound Name1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
PubChem CID161147384
Molecular FormulaC25H28FN5OS
Molecular Weight465.60 g/mol
Exact Mass465.20
IUPAC Name1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
SMILESCCC(=O)Cc1ccc(Sc2nc(NC3=NCC(C)=C3)cc(N3CC(F)(C4CC4)C3)n2)cc1
InChIInChI=1S/C25H28FN5OS/c1-3-19(32)11-17-4-8-20(9-5-17)33-24-29-22(28-21-10-16(2)13-27-21)12-23(30-24)31-14-25(26,15-31)18-6-7-18/h4-5,8-10,12,18H,3,6-7,11,13-15H2,1-2H3,(H,27,28,29,30)
InChIKeyBWJGUKHKJPSWLY-UHFFFAOYSA-N
XLogP4.86
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?
The IUPAC name of 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one (CID 161147384) is 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one.
What is the SMILES notation for 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?
The canonical SMILES for 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one is CCC(=O)Cc1ccc(Sc2nc(NC3=NCC(C)=C3)cc(N3CC(F)(C4CC4)C3)n2)cc1.
What is the InChIKey of 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?
The InChIKey is BWJGUKHKJPSWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5OS/c1-3-19(32)11-17-4-8-20(9-5-17)33-24-29-22(28-21-10-16(2)13-27-21)12-23(30-24)31-14-25(26,15-31)18-6-7-18/h4-5,8-10,12,18H,3,6-7,11,13-15H2,1-2H3,(H,27,28,29,30).
What are the key properties of 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?
1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one has a molecular weight of 465.60 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one is sourced from PubChem (CID 161147384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).