N-[3-[2-tert-butyl-5-[2-[[1-[[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C48H62FN9O5S2 — CID 172569729

IUPACN-[3-[2-tert-butyl-5-[2-[[1-[[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(NC3CCN(CC4CCN(C(=O)C5CCN(c6ccc([C@H]7CCC(=O)NC7=O)cc6)CC5)CC4)CC3)n2)c1F
InChIInChI=1S/C48H62FN9O5S2/c1-5-29-65(62,63)55-38-8-6-7-37(41(38)49)42-43(64-46(54-42)48(2,3)4)39-15-22-50-47(52-39)51-34-20-23-56(24-21-34)30-31-16-25-58(26-17-31)45(61)33-18-27-57(28-19-33)35-11-9-32(10-12-35)36-13-14-40(59)53-44(36)60/h6-12,15,22,31,33-34,36,55H,5,13-14,16-21,23-30H2,1-4H3,(H,50,51,52)(H,53,59,60)/t36-/m1/s1
InChIKeyCAYVYNPXDBWTTR-PSXMRANNSA-N
MW928.21 g/mol
LogP7.41
Rot. Bonds13

About N-[3-[2-tert-butyl-5-[2-[[1-[[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[2-tert-butyl-5-[2-[[1-[[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172569729) has the molecular formula C48H62FN9O5S2 and a molecular weight of 928.21 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-[[1-[[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-tert-butyl-5-[2-[[1-[[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID172569729
Molecular FormulaC48H62FN9O5S2
Molecular Weight928.21 g/mol
Exact Mass927.43
IUPAC NameN-[3-[2-tert-butyl-5-[2-[[1-[[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(NC3CCN(CC4CCN(C(=O)C5CCN(c6ccc([C@H]7CCC(=O)NC7=O)cc6)CC5)CC4)CC3)n2)c1F
InChIInChI=1S/C48H62FN9O5S2/c1-5-29-65(62,63)55-38-8-6-7-37(41(38)49)42-43(64-46(54-42)48(2,3)4)39-15-22-50-47(52-39)51-34-20-23-56(24-21-34)30-31-16-25-58(26-17-31)45(61)33-18-27-57(28-19-33)35-11-9-32(10-12-35)36-13-14-40(59)53-44(36)60/h6-12,15,22,31,33-34,36,55H,5,13-14,16-21,23-30H2,1-4H3,(H,50,51,52)(H,53,59,60)/t36-/m1/s1
InChIKeyCAYVYNPXDBWTTR-PSXMRANNSA-N
XLogP7.41
TPSA169.83 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.21
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-[2-tert-butyl-5-[2-[[1-[[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]amino]pyrimidin-4-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
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
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
2,5-difluoro-N-[2-fluoro-3-[5-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 57989627
[4-[3-[(2,5-Difluorophenyl)sulfonylamino]-2-fluorophenyl]-5-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]pyrimidin-4-yl]-1,3-thiazol-2-yl]-trimethylazanium
CID 57989642
2,6-Difluoro-N-{2-fluoro-5-[2-(1-methylethyl)-5-(2-{[3-(2-oxo-1-pyrrolidinyl)propyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989791
N-{3-[2-(1,1-Dimethylethyl)-5-(2-{[3-(2-oxo-1-pyrrolidinyl)propyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]-2-fluorophenyl}-2,5-difluorobenzenesulfonamide
CID 57989844
2,5-difluoro-N-[2-fluoro-5-[5-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 57989852

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-tert-butyl-5-[2-[[1-[[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[2-tert-butyl-5-[2-[[1-[[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172569729) is N-[3-[2-tert-butyl-5-[2-[[1-[[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[2-tert-butyl-5-[2-[[1-[[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[2-tert-butyl-5-[2-[[1-[[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(NC3CCN(CC4CCN(C(=O)C5CCN(c6ccc([C@H]7CCC(=O)NC7=O)cc6)CC5)CC4)CC3)n2)c1F.
What is the InChIKey of N-[3-[2-tert-butyl-5-[2-[[1-[[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is CAYVYNPXDBWTTR-PSXMRANNSA-N. The full InChI is InChI=1S/C48H62FN9O5S2/c1-5-29-65(62,63)55-38-8-6-7-37(41(38)49)42-43(64-46(54-42)48(2,3)4)39-15-22-50-47(52-39)51-34-20-23-56(24-21-34)30-31-16-25-58(26-17-31)45(61)33-18-27-57(28-19-33)35-11-9-32(10-12-35)36-13-14-40(59)53-44(36)60/h6-12,15,22,31,33-34,36,55H,5,13-14,16-21,23-30H2,1-4H3,(H,50,51,52)(H,53,59,60)/t36-/m1/s1.
What are the key properties of N-[3-[2-tert-butyl-5-[2-[[1-[[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
N-[3-[2-tert-butyl-5-[2-[[1-[[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 928.21 g/mol, XLogP of 7.41, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-tert-butyl-5-[2-[[1-[[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172569729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).