N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C43H53FN8O4S2 — CID 172569687

IUPACN-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3CCC4(CC3)CCN(CC3CCN(c5ccc([C@@H]6CCC(=O)NC6=O)cc5)CC3)CC4)sc2-c2ccnc(N)n2)c1F
InChIInChI=1S/C43H53FN8O4S2/c1-2-26-58(55,56)50-34-5-3-4-33(37(34)44)38-39(35-14-21-46-42(45)47-35)57-41(49-38)30-12-17-43(18-13-30)19-24-51(25-20-43)27-28-15-22-52(23-16-28)31-8-6-29(7-9-31)32-10-11-36(53)48-40(32)54/h3-9,14,21,28,30,32,50H,2,10-13,15-20,22-27H2,1H3,(H2,45,46,47)(H,48,53,54)/t32-/m0/s1
InChIKeySVTTXMRQYAGYAI-YTTGMZPUSA-N
MW829.08 g/mol
LogP7.32
Rot. Bonds11

About N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172569687) has the molecular formula C43H53FN8O4S2 and a molecular weight of 829.08 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID172569687
Molecular FormulaC43H53FN8O4S2
Molecular Weight829.08 g/mol
Exact Mass828.36
IUPAC NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3CCC4(CC3)CCN(CC3CCN(c5ccc([C@@H]6CCC(=O)NC6=O)cc5)CC3)CC4)sc2-c2ccnc(N)n2)c1F
InChIInChI=1S/C43H53FN8O4S2/c1-2-26-58(55,56)50-34-5-3-4-33(37(34)44)38-39(35-14-21-46-42(45)47-35)57-41(49-38)30-12-17-43(18-13-30)19-24-51(25-20-43)27-28-15-22-52(23-16-28)31-8-6-29(7-9-31)32-10-11-36(53)48-40(32)54/h3-9,14,21,28,30,32,50H,2,10-13,15-20,22-27H2,1H3,(H2,45,46,47)(H,48,53,54)/t32-/m0/s1
InChIKeySVTTXMRQYAGYAI-YTTGMZPUSA-N
XLogP7.32
TPSA163.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.08
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-{3-[5-(2-{[6-(4-Acetyl-1-piperazinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-4-fluorobenzenesulfonamide
CID 46927521
2,6-difluoro-N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzamide
CID 56663303
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]-2,6-difluorobenzenesulfonamide
CID 56670003
N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 168867727
4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 168867735
4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 172443952
7-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide
CID 177379663
7-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide
CID 177379664
2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 46926667

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172569687) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCC4(CC3)CCN(CC3CCN(c5ccc([C@@H]6CCC(=O)NC6=O)cc5)CC3)CC4)sc2-c2ccnc(N)n2)c1F.
What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is SVTTXMRQYAGYAI-YTTGMZPUSA-N. The full InChI is InChI=1S/C43H53FN8O4S2/c1-2-26-58(55,56)50-34-5-3-4-33(37(34)44)38-39(35-14-21-46-42(45)47-35)57-41(49-38)30-12-17-43(18-13-30)19-24-51(25-20-43)27-28-15-22-52(23-16-28)31-8-6-29(7-9-31)32-10-11-36(53)48-40(32)54/h3-9,14,21,28,30,32,50H,2,10-13,15-20,22-27H2,1H3,(H2,45,46,47)(H,48,53,54)/t32-/m0/s1.
What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 829.08 g/mol, XLogP of 7.32, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172569687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).