4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine

C25H21F3N4O3S2 — CID 58345893

IUPAC4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2sc(C3CCOCC3)nc2-c2ccc(F)c(CS(=O)(=O)c3cc(F)ccc3F)c2)n1
InChIInChI=1S/C25H21F3N4O3S2/c26-17-2-4-19(28)21(12-17)37(33,34)13-16-11-15(1-3-18(16)27)22-23(20-5-8-30-25(29)31-20)36-24(32-22)14-6-9-35-10-7-14/h1-5,8,11-12,14H,6-7,9-10,13H2,(H2,29,30,31)
InChIKeyTUUKHGDAZWATME-UHFFFAOYSA-N
MW546.60 g/mol
LogP5.13
Rot. Bonds6

About 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine

4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine (PubChem CID 58345893) has the molecular formula C25H21F3N4O3S2 and a molecular weight of 546.60 g/mol. Its IUPAC name is 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine
PubChem CID58345893
Molecular FormulaC25H21F3N4O3S2
Molecular Weight546.60 g/mol
Exact Mass546.10
IUPAC Name4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2sc(C3CCOCC3)nc2-c2ccc(F)c(CS(=O)(=O)c3cc(F)ccc3F)c2)n1
InChIInChI=1S/C25H21F3N4O3S2/c26-17-2-4-19(28)21(12-17)37(33,34)13-16-11-15(1-3-18(16)27)22-23(20-5-8-30-25(29)31-20)36-24(32-22)14-6-9-35-10-7-14/h1-5,8,11-12,14H,6-7,9-10,13H2,(H2,29,30,31)
InChIKeyTUUKHGDAZWATME-UHFFFAOYSA-N
XLogP5.13
TPSA108.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine (CID 58345893) is 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine is Nc1nccc(-c2sc(C3CCOCC3)nc2-c2ccc(F)c(CS(=O)(=O)c3cc(F)ccc3F)c2)n1.
What is the InChIKey of 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine?
The InChIKey is TUUKHGDAZWATME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3S2/c26-17-2-4-19(28)21(12-17)37(33,34)13-16-11-15(1-3-18(16)27)22-23(20-5-8-30-25(29)31-20)36-24(32-22)14-6-9-35-10-7-14/h1-5,8,11-12,14H,6-7,9-10,13H2,(H2,29,30,31).
What are the key properties of 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine?
4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 546.60 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 58345893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).