4-[3-[[ethyl(methyl)sulfinamoyl]amino]-2-fluorophenyl]-2-methyl-5-[2-[[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazole

C37H44FN11OS2 — CID 172569904

IUPAC4-[3-[[ethyl(methyl)sulfinamoyl]amino]-2-fluorophenyl]-2-methyl-5-[2-[[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazole
SMILESCCN(C)S(=O)Nc1cccc(-c2nc(C)sc2-c2ccnc(Nc3ccc(N4CCN(CC5CCN(c6ccccn6)CC5)CC4)cn3)n2)c1F
InChIInChI=1S/C37H44FN11OS2/c1-4-46(3)52(50)45-30-9-7-8-29(34(30)38)35-36(51-26(2)42-35)31-13-17-40-37(43-31)44-32-12-11-28(24-41-32)48-22-20-47(21-23-48)25-27-14-18-49(19-15-27)33-10-5-6-16-39-33/h5-13,16-17,24,27,45H,4,14-15,18-23,25H2,1-3H3,(H,40,41,43,44)
InChIKeyQCEBKIDQQUWPCG-UHFFFAOYSA-N
MW741.97 g/mol
LogP6.23
Rot. Bonds12

About 4-[3-[[ethyl(methyl)sulfinamoyl]amino]-2-fluorophenyl]-2-methyl-5-[2-[[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazole

4-[3-[[ethyl(methyl)sulfinamoyl]amino]-2-fluorophenyl]-2-methyl-5-[2-[[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazole (PubChem CID 172569904) has the molecular formula C37H44FN11OS2 and a molecular weight of 741.97 g/mol. Its IUPAC name is 4-[3-[[ethyl(methyl)sulfinamoyl]amino]-2-fluorophenyl]-2-methyl-5-[2-[[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-[3-[[ethyl(methyl)sulfinamoyl]amino]-2-fluorophenyl]-2-methyl-5-[2-[[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazole
PubChem CID172569904
Molecular FormulaC37H44FN11OS2
Molecular Weight741.97 g/mol
Exact Mass741.32
IUPAC Name4-[3-[[ethyl(methyl)sulfinamoyl]amino]-2-fluorophenyl]-2-methyl-5-[2-[[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazole
SMILESCCN(C)S(=O)Nc1cccc(-c2nc(C)sc2-c2ccnc(Nc3ccc(N4CCN(CC5CCN(c6ccccn6)CC5)CC4)cn3)n2)c1F
InChIInChI=1S/C37H44FN11OS2/c1-4-46(3)52(50)45-30-9-7-8-29(34(30)38)35-36(51-26(2)42-35)31-13-17-40-37(43-31)44-32-12-11-28(24-41-32)48-22-20-47(21-23-48)25-27-14-18-49(19-15-27)33-10-5-6-16-39-33/h5-13,16-17,24,27,45H,4,14-15,18-23,25H2,1-3H3,(H,40,41,43,44)
InChIKeyQCEBKIDQQUWPCG-UHFFFAOYSA-N
XLogP6.23
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.97
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[3-[[ethyl(methyl)sulfinamoyl]amino]-2-fluorophenyl]-2-methyl-5-[2-[[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazole with MolForge

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Related Compounds

Ulecaciclib
CID 126535127
2,6-Difluoro-N-{2-fluoro-5-[2-(1-methylethyl)-5-(2-{[6-(4-morpholinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 46927672
N-{3-[5-(2-{[6-(4-Acetyl-1-piperazinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-2-fluorobenzenesulfonamide
CID 46927522
N-{3-[5-(2-{[6-(4-Acetyl-1-piperazinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-3-fluorobenzenesulfonamide
CID 56659673
N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfonamide
CID 56659674
2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 56663136
B-Raf IN 18
CID 56673516
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 145979645
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(4-piperidin-4-ylphenyl)pyrimidin-2-amine
CID 145989991
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 145991173
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 145991893
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 155546230

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[ethyl(methyl)sulfinamoyl]amino]-2-fluorophenyl]-2-methyl-5-[2-[[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazole?
The IUPAC name of 4-[3-[[ethyl(methyl)sulfinamoyl]amino]-2-fluorophenyl]-2-methyl-5-[2-[[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazole (CID 172569904) is 4-[3-[[ethyl(methyl)sulfinamoyl]amino]-2-fluorophenyl]-2-methyl-5-[2-[[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazole.
What is the SMILES notation for 4-[3-[[ethyl(methyl)sulfinamoyl]amino]-2-fluorophenyl]-2-methyl-5-[2-[[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazole?
The canonical SMILES for 4-[3-[[ethyl(methyl)sulfinamoyl]amino]-2-fluorophenyl]-2-methyl-5-[2-[[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazole is CCN(C)S(=O)Nc1cccc(-c2nc(C)sc2-c2ccnc(Nc3ccc(N4CCN(CC5CCN(c6ccccn6)CC5)CC4)cn3)n2)c1F.
What is the InChIKey of 4-[3-[[ethyl(methyl)sulfinamoyl]amino]-2-fluorophenyl]-2-methyl-5-[2-[[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazole?
The InChIKey is QCEBKIDQQUWPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44FN11OS2/c1-4-46(3)52(50)45-30-9-7-8-29(34(30)38)35-36(51-26(2)42-35)31-13-17-40-37(43-31)44-32-12-11-28(24-41-32)48-22-20-47(21-23-48)25-27-14-18-49(19-15-27)33-10-5-6-16-39-33/h5-13,16-17,24,27,45H,4,14-15,18-23,25H2,1-3H3,(H,40,41,43,44).
What are the key properties of 4-[3-[[ethyl(methyl)sulfinamoyl]amino]-2-fluorophenyl]-2-methyl-5-[2-[[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazole?
4-[3-[[ethyl(methyl)sulfinamoyl]amino]-2-fluorophenyl]-2-methyl-5-[2-[[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazole has a molecular weight of 741.97 g/mol, XLogP of 6.23, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[ethyl(methyl)sulfinamoyl]amino]-2-fluorophenyl]-2-methyl-5-[2-[[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazole is sourced from PubChem (CID 172569904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).