[3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]phenyl]methanol

C19H12Cl2F3N5OS — CID 44569485

IUPAC[3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]phenyl]methanol
SMILESOCc1cc(Cl)c(Nc2nc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3s2)c(Cl)c1
InChIInChI=1S/C19H12Cl2F3N5OS/c20-12-5-9(7-30)6-13(21)14(12)28-18-29-15-16(25-8-26-17(15)31-18)27-11-3-1-10(2-4-11)19(22,23)24/h1-6,8,30H,7H2,(H,28,29)(H,25,26,27)
InChIKeyDZDRWPDHEFKQCG-UHFFFAOYSA-N
MW486.31 g/mol
LogP6.39
Rot. Bonds5

About [3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]phenyl]methanol

[3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]phenyl]methanol (PubChem CID 44569485) has the molecular formula C19H12Cl2F3N5OS and a molecular weight of 486.31 g/mol. Its IUPAC name is [3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]phenyl]methanol.

Molecular Properties

Compound Name[3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]phenyl]methanol
PubChem CID44569485
Molecular FormulaC19H12Cl2F3N5OS
Molecular Weight486.31 g/mol
Exact Mass485.01
IUPAC Name[3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]phenyl]methanol
SMILESOCc1cc(Cl)c(Nc2nc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3s2)c(Cl)c1
InChIInChI=1S/C19H12Cl2F3N5OS/c20-12-5-9(7-30)6-13(21)14(12)28-18-29-15-16(25-8-26-17(15)31-18)27-11-3-1-10(2-4-11)19(22,23)24/h1-6,8,30H,7H2,(H,28,29)(H,25,26,27)
InChIKeyDZDRWPDHEFKQCG-UHFFFAOYSA-N
XLogP6.39
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.31
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]phenyl]methanol?
The IUPAC name of [3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]phenyl]methanol (CID 44569485) is [3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]phenyl]methanol.
What is the SMILES notation for [3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]phenyl]methanol?
The canonical SMILES for [3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]phenyl]methanol is OCc1cc(Cl)c(Nc2nc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3s2)c(Cl)c1.
What is the InChIKey of [3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]phenyl]methanol?
The InChIKey is DZDRWPDHEFKQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F3N5OS/c20-12-5-9(7-30)6-13(21)14(12)28-18-29-15-16(25-8-26-17(15)31-18)27-11-3-1-10(2-4-11)19(22,23)24/h1-6,8,30H,7H2,(H,28,29)(H,25,26,27).
What are the key properties of [3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]phenyl]methanol?
[3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]phenyl]methanol has a molecular weight of 486.31 g/mol, XLogP of 6.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]phenyl]methanol is sourced from PubChem (CID 44569485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).