2-[4-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol

C23H23ClFN7OS — CID 56952097

IUPAC2-[4-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESCc1nc(Nc2nccc3nc(-c4c(F)cccc4Cl)sc23)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C23H23ClFN7OS/c1-14-27-18(13-19(28-14)32-9-7-31(8-10-32)11-12-33)30-22-21-17(5-6-26-22)29-23(34-21)20-15(24)3-2-4-16(20)25/h2-6,13,33H,7-12H2,1H3,(H,26,27,28,30)
InChIKeyLKCCCHKAVYJDQX-UHFFFAOYSA-N
MW500.00 g/mol
LogP4.11
Rot. Bonds6

About 2-[4-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol

2-[4-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 56952097) has the molecular formula C23H23ClFN7OS and a molecular weight of 500.00 g/mol. Its IUPAC name is 2-[4-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol
PubChem CID56952097
Molecular FormulaC23H23ClFN7OS
Molecular Weight500.00 g/mol
Exact Mass499.14
IUPAC Name2-[4-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESCc1nc(Nc2nccc3nc(-c4c(F)cccc4Cl)sc23)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C23H23ClFN7OS/c1-14-27-18(13-19(28-14)32-9-7-31(8-10-32)11-12-33)30-22-21-17(5-6-26-22)29-23(34-21)20-15(24)3-2-4-16(20)25/h2-6,13,33H,7-12H2,1H3,(H,26,27,28,30)
InChIKeyLKCCCHKAVYJDQX-UHFFFAOYSA-N
XLogP4.11
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.00
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol (CID 56952097) is 2-[4-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol is Cc1nc(Nc2nccc3nc(-c4c(F)cccc4Cl)sc23)cc(N2CCN(CCO)CC2)n1.
What is the InChIKey of 2-[4-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol?
The InChIKey is LKCCCHKAVYJDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN7OS/c1-14-27-18(13-19(28-14)32-9-7-31(8-10-32)11-12-33)30-22-21-17(5-6-26-22)29-23(34-21)20-15(24)3-2-4-16(20)25/h2-6,13,33H,7-12H2,1H3,(H,26,27,28,30).
What are the key properties of 2-[4-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol?
2-[4-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 500.00 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 56952097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).