1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one

C75H73F8N15O3S3 — CID 162215398

IUPAC1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one
SMILESCC(F)(F)CC(=O)Cc1ccc(Sc2nc(Nc3ccccn3)cc(N3CC[C@H](F)C3)n2)cc1.O=C(Cc1ccc(Sc2nc(Nc3ccccn3)cc(N3CC(F)(C4CC4)C3)n2)cc1)C1CC1.O=C(Cc1ccc(Sc2nc(Nc3ccccn3)cc(N3CC(F)(C4CC4)C3)n2)cc1)CC(F)(F)F
InChIInChI=1S/C26H26FN5OS.C25H23F4N5OS.C24H24F3N5OS/c27-26(19-8-9-19)15-32(16-26)24-14-23(29-22-3-1-2-12-28-22)30-25(31-24)34-20-10-4-17(5-11-20)13-21(33)18-6-7-18;26-24(17-6-7-17)14-34(15-24)22-12-21(31-20-3-1-2-10-30-20)32-23(33-22)36-19-8-4-16(5-9-19)11-18(35)13-25(27,28)29;1-24(26,27)14-18(33)12-16-5-7-19(8-6-16)34-23-30-21(29-20-4-2-3-10-28-20)13-22(31-23)32-11-9-17(25)15-32/h1-5,10-12,14,18-19H,6-9,13,15-16H2,(H,28,29,30,31);1-5,8-10,12,17H,6-7,11,13-15H2,(H,30,31,32,33);2-8,10,13,17H,9,11-12,14-15H2,1H3,(H,28,29,30,31)/t;;17-/m..0/s1
InChIKeyZTJVPCCFURVGFO-IHJWVNRUSA-N
MW1480.70 g/mol
LogP16.47
Rot. Bonds27

About 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one

1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one (PubChem CID 162215398) has the molecular formula C75H73F8N15O3S3 and a molecular weight of 1480.70 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one.

Molecular Properties

Compound Name1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one
PubChem CID162215398
Molecular FormulaC75H73F8N15O3S3
Molecular Weight1480.70 g/mol
Exact Mass1479.51
IUPAC Name1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one
SMILESCC(F)(F)CC(=O)Cc1ccc(Sc2nc(Nc3ccccn3)cc(N3CC[C@H](F)C3)n2)cc1.O=C(Cc1ccc(Sc2nc(Nc3ccccn3)cc(N3CC(F)(C4CC4)C3)n2)cc1)C1CC1.O=C(Cc1ccc(Sc2nc(Nc3ccccn3)cc(N3CC(F)(C4CC4)C3)n2)cc1)CC(F)(F)F
InChIInChI=1S/C26H26FN5OS.C25H23F4N5OS.C24H24F3N5OS/c27-26(19-8-9-19)15-32(16-26)24-14-23(29-22-3-1-2-12-28-22)30-25(31-24)34-20-10-4-17(5-11-20)13-21(33)18-6-7-18;26-24(17-6-7-17)14-34(15-24)22-12-21(31-20-3-1-2-10-30-20)32-23(33-22)36-19-8-4-16(5-9-19)11-18(35)13-25(27,28)29;1-24(26,27)14-18(33)12-16-5-7-19(8-6-16)34-23-30-21(29-20-4-2-3-10-28-20)13-22(31-23)32-11-9-17(25)15-32/h1-5,10-12,14,18-19H,6-9,13,15-16H2,(H,28,29,30,31);1-5,8-10,12,17H,6-7,11,13-15H2,(H,30,31,32,33);2-8,10,13,17H,9,11-12,14-15H2,1H3,(H,28,29,30,31)/t;;17-/m..0/s1
InChIKeyZTJVPCCFURVGFO-IHJWVNRUSA-N
XLogP16.47
TPSA213.03 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001480.70
LogP ≤ 516.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one with MolForge

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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-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one?
The IUPAC name of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one (CID 162215398) is 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one.
What is the SMILES notation for 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one?
The canonical SMILES for 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one is CC(F)(F)CC(=O)Cc1ccc(Sc2nc(Nc3ccccn3)cc(N3CC[C@H](F)C3)n2)cc1.O=C(Cc1ccc(Sc2nc(Nc3ccccn3)cc(N3CC(F)(C4CC4)C3)n2)cc1)C1CC1.O=C(Cc1ccc(Sc2nc(Nc3ccccn3)cc(N3CC(F)(C4CC4)C3)n2)cc1)CC(F)(F)F.
What is the InChIKey of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one?
The InChIKey is ZTJVPCCFURVGFO-IHJWVNRUSA-N. The full InChI is InChI=1S/C26H26FN5OS.C25H23F4N5OS.C24H24F3N5OS/c27-26(19-8-9-19)15-32(16-26)24-14-23(29-22-3-1-2-12-28-22)30-25(31-24)34-20-10-4-17(5-11-20)13-21(33)18-6-7-18;26-24(17-6-7-17)14-34(15-24)22-12-21(31-20-3-1-2-10-30-20)32-23(33-22)36-19-8-4-16(5-9-19)11-18(35)13-25(27,28)29;1-24(26,27)14-18(33)12-16-5-7-19(8-6-16)34-23-30-21(29-20-4-2-3-10-28-20)13-22(31-23)32-11-9-17(25)15-32/h1-5,10-12,14,18-19H,6-9,13,15-16H2,(H,28,29,30,31);1-5,8-10,12,17H,6-7,11,13-15H2,(H,30,31,32,33);2-8,10,13,17H,9,11-12,14-15H2,1H3,(H,28,29,30,31)/t;;17-/m..0/s1.
What are the key properties of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one?
1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one has a molecular weight of 1480.70 g/mol, XLogP of 16.47, 27 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one is sourced from PubChem (CID 162215398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).