N-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide

C42H38ClF4N11O2S2 — CID 159264069

IUPACN-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3ccccn3)cc(N3CC(F)(C4CC4)C3)n2)cc1.O=C(CC(F)(F)F)Nc1ccc(Sc2nc(Cl)cc(Nc3ccccn3)n2)cc1
InChIInChI=1S/C24H25FN6OS.C18H13ClF3N5OS/c1-2-22(32)27-17-8-10-18(11-9-17)33-23-29-20(28-19-5-3-4-12-26-19)13-21(30-23)31-14-24(25,15-31)16-6-7-16;19-13-9-15(26-14-3-1-2-8-23-14)27-17(25-13)29-12-6-4-11(5-7-12)24-16(28)10-18(20,21)22/h3-5,8-13,16H,2,6-7,14-15H2,1H3,(H,27,32)(H,26,28,29,30);1-9H,10H2,(H,24,28)(H,23,25,26,27)
InChIKeyKWWJJJFNSOFYFT-UHFFFAOYSA-N
MW904.42 g/mol
LogP10.36
Rot. Bonds14

About N-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide

N-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 159264069) has the molecular formula C42H38ClF4N11O2S2 and a molecular weight of 904.42 g/mol. Its IUPAC name is N-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID159264069
Molecular FormulaC42H38ClF4N11O2S2
Molecular Weight904.42 g/mol
Exact Mass903.23
IUPAC NameN-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3ccccn3)cc(N3CC(F)(C4CC4)C3)n2)cc1.O=C(CC(F)(F)F)Nc1ccc(Sc2nc(Cl)cc(Nc3ccccn3)n2)cc1
InChIInChI=1S/C24H25FN6OS.C18H13ClF3N5OS/c1-2-22(32)27-17-8-10-18(11-9-17)33-23-29-20(28-19-5-3-4-12-26-19)13-21(30-23)31-14-24(25,15-31)16-6-7-16;19-13-9-15(26-14-3-1-2-8-23-14)27-17(25-13)29-12-6-4-11(5-7-12)24-16(28)10-18(20,21)22/h3-5,8-13,16H,2,6-7,14-15H2,1H3,(H,27,32)(H,26,28,29,30);1-9H,10H2,(H,24,28)(H,23,25,26,27)
InChIKeyKWWJJJFNSOFYFT-UHFFFAOYSA-N
XLogP10.36
TPSA162.84 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.42
LogP ≤ 510.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 159264069) is N-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(Nc3ccccn3)cc(N3CC(F)(C4CC4)C3)n2)cc1.O=C(CC(F)(F)F)Nc1ccc(Sc2nc(Cl)cc(Nc3ccccn3)n2)cc1.
What is the InChIKey of N-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is KWWJJJFNSOFYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6OS.C18H13ClF3N5OS/c1-2-22(32)27-17-8-10-18(11-9-17)33-23-29-20(28-19-5-3-4-12-26-19)13-21(30-23)31-14-24(25,15-31)16-6-7-16;19-13-9-15(26-14-3-1-2-8-23-14)27-17(25-13)29-12-6-4-11(5-7-12)24-16(28)10-18(20,21)22/h3-5,8-13,16H,2,6-7,14-15H2,1H3,(H,27,32)(H,26,28,29,30);1-9H,10H2,(H,24,28)(H,23,25,26,27).
What are the key properties of N-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide?
N-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 904.42 g/mol, XLogP of 10.36, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 159264069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).