N-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide

C18H13ClF3N5OS — CID 59450315

IUPACN-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)Nc1ccc(Sc2nc(Cl)cc(Nc3ccccn3)n2)cc1
InChIInChI=1S/C18H13ClF3N5OS/c19-13-9-15(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/h1-9H,10H2,(H,24,28)(H,23,25,26,27)
InChIKeySXXUOLPKKWHXKD-UHFFFAOYSA-N
MW439.85 g/mol
LogP5.31
Rot. Bonds6

About N-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide

N-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide (PubChem CID 59450315) has the molecular formula C18H13ClF3N5OS and a molecular weight of 439.85 g/mol. Its IUPAC name is N-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
PubChem CID59450315
Molecular FormulaC18H13ClF3N5OS
Molecular Weight439.85 g/mol
Exact Mass439.05
IUPAC NameN-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)Nc1ccc(Sc2nc(Cl)cc(Nc3ccccn3)n2)cc1
InChIInChI=1S/C18H13ClF3N5OS/c19-13-9-15(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/h1-9H,10H2,(H,24,28)(H,23,25,26,27)
InChIKeySXXUOLPKKWHXKD-UHFFFAOYSA-N
XLogP5.31
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.85
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of N-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide (CID 59450315) is N-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide is 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?
The InChIKey is SXXUOLPKKWHXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5OS/c19-13-9-15(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/h1-9H,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-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide has a molecular weight of 439.85 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 59450315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).