2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone

C30H36FN7O3S — CID 90446742

IUPAC2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone
SMILESCCc1nc2ccc(N3CCN(CC(=O)N4CC(CO)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(CO)s1
InChIInChI=1S/C30H36FN7O3S/c1-3-24-29(34(2)30-33-28(25(19-40)42-30)21-4-6-22(31)7-5-21)38-16-23(8-9-26(38)32-24)36-12-10-35(11-13-36)17-27(41)37-14-20(15-37)18-39/h4-9,16,20,39-40H,3,10-15,17-19H2,1-2H3
InChIKeyONTOPVAJTDSHTJ-UHFFFAOYSA-N
MW593.73 g/mol
LogP2.99
Rot. Bonds9

About 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone

2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone (PubChem CID 90446742) has the molecular formula C30H36FN7O3S and a molecular weight of 593.73 g/mol. Its IUPAC name is 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone
PubChem CID90446742
Molecular FormulaC30H36FN7O3S
Molecular Weight593.73 g/mol
Exact Mass593.26
IUPAC Name2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone
SMILESCCc1nc2ccc(N3CCN(CC(=O)N4CC(CO)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(CO)s1
InChIInChI=1S/C30H36FN7O3S/c1-3-24-29(34(2)30-33-28(25(19-40)42-30)21-4-6-22(31)7-5-21)38-16-23(8-9-26(38)32-24)36-12-10-35(11-13-36)17-27(41)37-14-20(15-37)18-39/h4-9,16,20,39-40H,3,10-15,17-19H2,1-2H3
InChIKeyONTOPVAJTDSHTJ-UHFFFAOYSA-N
XLogP2.99
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.73
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone?
The IUPAC name of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone (CID 90446742) is 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone is CCc1nc2ccc(N3CCN(CC(=O)N4CC(CO)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(CO)s1.
What is the InChIKey of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone?
The InChIKey is ONTOPVAJTDSHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN7O3S/c1-3-24-29(34(2)30-33-28(25(19-40)42-30)21-4-6-22(31)7-5-21)38-16-23(8-9-26(38)32-24)36-12-10-35(11-13-36)17-27(41)37-14-20(15-37)18-39/h4-9,16,20,39-40H,3,10-15,17-19H2,1-2H3.
What are the key properties of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone?
2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone has a molecular weight of 593.73 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone is sourced from PubChem (CID 90446742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).