ethyl 4-[4-(4-fluorophenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C32H36FN7O2S — CID 155530335

IUPACethyl 4-[4-(4-fluorophenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)s2)CC1
InChIInChI=1S/C32H36FN7O2S/c1-3-42-32(41)40-16-13-23(14-17-40)30-37-28(22-4-6-24(33)7-5-22)29(43-30)27-12-15-34-31(36-27)35-25-8-10-26(11-9-25)39-20-18-38(2)19-21-39/h4-12,15,23H,3,13-14,16-21H2,1-2H3,(H,34,35,36)
InChIKeyDOVVHKZAAPWNCV-UHFFFAOYSA-N
MW601.75 g/mol
LogP6.24
Rot. Bonds7

About ethyl 4-[4-(4-fluorophenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

ethyl 4-[4-(4-fluorophenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 155530335) has the molecular formula C32H36FN7O2S and a molecular weight of 601.75 g/mol. Its IUPAC name is ethyl 4-[4-(4-fluorophenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-fluorophenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID155530335
Molecular FormulaC32H36FN7O2S
Molecular Weight601.75 g/mol
Exact Mass601.26
IUPAC Nameethyl 4-[4-(4-fluorophenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)s2)CC1
InChIInChI=1S/C32H36FN7O2S/c1-3-42-32(41)40-16-13-23(14-17-40)30-37-28(22-4-6-24(33)7-5-22)29(43-30)27-12-15-34-31(36-27)35-25-8-10-26(11-9-25)39-20-18-38(2)19-21-39/h4-12,15,23H,3,13-14,16-21H2,1-2H3,(H,34,35,36)
InChIKeyDOVVHKZAAPWNCV-UHFFFAOYSA-N
XLogP6.24
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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-[2-(1-methylpiperidin-4-yl)-4-(3-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 145990035
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 ethyl 4-[4-(4-fluorophenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4-fluorophenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 155530335) is ethyl 4-[4-(4-fluorophenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-fluorophenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-fluorophenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)s2)CC1.
What is the InChIKey of ethyl 4-[4-(4-fluorophenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is DOVVHKZAAPWNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN7O2S/c1-3-42-32(41)40-16-13-23(14-17-40)30-37-28(22-4-6-24(33)7-5-22)29(43-30)27-12-15-34-31(36-27)35-25-8-10-26(11-9-25)39-20-18-38(2)19-21-39/h4-12,15,23H,3,13-14,16-21H2,1-2H3,(H,34,35,36).
What are the key properties of ethyl 4-[4-(4-fluorophenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
ethyl 4-[4-(4-fluorophenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 601.75 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-fluorophenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155530335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).