1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;methane

C45H41ClF7N9O2S2 — CID 161347766

IUPAC1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;methane
SMILESC.O=C(Cc1ccc(Sc2nc(Cl)cc(Nc3ccccn3)n2)cc1)CC(F)(F)F.O=C(Cc1ccc(Sc2nc(Nc3ccccn3)cc(N3CC(F)(C4CC4)C3)n2)cc1)CC(F)(F)F
InChIInChI=1S/C25H23F4N5OS.C19H14ClF3N4OS.CH4/c26-24(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;20-15-10-17(26-16-3-1-2-8-24-16)27-18(25-15)29-14-6-4-12(5-7-14)9-13(28)11-19(21,22)23;/h1-5,8-10,12,17H,6-7,11,13-15H2,(H,30,31,32,33);1-8,10H,9,11H2,(H,24,25,26,27);1H4
InChIKeyVNNMCMNDYBDBNO-UHFFFAOYSA-N
MW972.46 g/mol
LogP11.89
Rot. Bonds16

About 1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;methane

1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;methane (PubChem CID 161347766) has the molecular formula C45H41ClF7N9O2S2 and a molecular weight of 972.46 g/mol. Its IUPAC name is 1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;methane.

Molecular Properties

Compound Name1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;methane
PubChem CID161347766
Molecular FormulaC45H41ClF7N9O2S2
Molecular Weight972.46 g/mol
Exact Mass971.24
IUPAC Name1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;methane
SMILESC.O=C(Cc1ccc(Sc2nc(Cl)cc(Nc3ccccn3)n2)cc1)CC(F)(F)F.O=C(Cc1ccc(Sc2nc(Nc3ccccn3)cc(N3CC(F)(C4CC4)C3)n2)cc1)CC(F)(F)F
InChIInChI=1S/C25H23F4N5OS.C19H14ClF3N4OS.CH4/c26-24(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;20-15-10-17(26-16-3-1-2-8-24-16)27-18(25-15)29-14-6-4-12(5-7-14)9-13(28)11-19(21,22)23;/h1-5,8-10,12,17H,6-7,11,13-15H2,(H,30,31,32,33);1-8,10H,9,11H2,(H,24,25,26,27);1H4
InChIKeyVNNMCMNDYBDBNO-UHFFFAOYSA-N
XLogP11.89
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.46
LogP ≤ 511.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;methane?
The IUPAC name of 1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;methane (CID 161347766) is 1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;methane.
What is the SMILES notation for 1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;methane?
The canonical SMILES for 1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;methane is C.O=C(Cc1ccc(Sc2nc(Cl)cc(Nc3ccccn3)n2)cc1)CC(F)(F)F.O=C(Cc1ccc(Sc2nc(Nc3ccccn3)cc(N3CC(F)(C4CC4)C3)n2)cc1)CC(F)(F)F.
What is the InChIKey of 1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;methane?
The InChIKey is VNNMCMNDYBDBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5OS.C19H14ClF3N4OS.CH4/c26-24(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;20-15-10-17(26-16-3-1-2-8-24-16)27-18(25-15)29-14-6-4-12(5-7-14)9-13(28)11-19(21,22)23;/h1-5,8-10,12,17H,6-7,11,13-15H2,(H,30,31,32,33);1-8,10H,9,11H2,(H,24,25,26,27);1H4.
What are the key properties of 1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;methane?
1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;methane has a molecular weight of 972.46 g/mol, XLogP of 11.89, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;methane is sourced from PubChem (CID 161347766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).