N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[3-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C45H55FN8O6S2 — CID 172570029

IUPACN-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[3-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(CC4CCN(C(=O)C5CCC(Oc6cccc(C7CCC(=O)NC7=O)c6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F
InChIInChI=1S/C45H55FN8O6S2/c1-2-25-62(58,59)52-36-8-4-7-35(39(36)46)40-41(37-15-20-48-45(47)49-37)61-43(51-40)29-18-21-53(22-19-29)27-28-16-23-54(24-17-28)44(57)30-9-11-32(12-10-30)60-33-6-3-5-31(26-33)34-13-14-38(55)50-42(34)56/h3-8,15,20,26,28-30,32,34,52H,2,9-14,16-19,21-25,27H2,1H3,(H2,47,48,49)(H,50,55,56)
InChIKeyKGZIZUBQYOOZKI-UHFFFAOYSA-N
MW887.12 g/mol
LogP6.72
Rot. Bonds13

About N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[3-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[3-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172570029) has the molecular formula C45H55FN8O6S2 and a molecular weight of 887.12 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[3-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[3-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID172570029
Molecular FormulaC45H55FN8O6S2
Molecular Weight887.12 g/mol
Exact Mass886.37
IUPAC NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[3-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(CC4CCN(C(=O)C5CCC(Oc6cccc(C7CCC(=O)NC7=O)c6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F
InChIInChI=1S/C45H55FN8O6S2/c1-2-25-62(58,59)52-36-8-4-7-35(39(36)46)40-41(37-15-20-48-45(47)49-37)61-43(51-40)29-18-21-53(22-19-29)27-28-16-23-54(24-17-28)44(57)30-9-11-32(12-10-30)60-33-6-3-5-31(26-33)34-13-14-38(55)50-42(34)56/h3-8,15,20,26,28-30,32,34,52H,2,9-14,16-19,21-25,27H2,1H3,(H2,47,48,49)(H,50,55,56)
InChIKeyKGZIZUBQYOOZKI-UHFFFAOYSA-N
XLogP6.72
TPSA189.81 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.12
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[3-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide with MolForge

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Related Compounds

2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 46927596
N-[3-(5-{2-[(4-{[2-(Dimethylamino)ethyl]oxy}phenyl)amino]-4-pyrimidinyl}-2-{[(2,2,2-trifluoroethyl)sulfonyl]amino}-1,3-thiazol-4-yl)phenyl]-2,6-difluorobenzamide
CID 58236694
N-(3-{5-[2-({4-[(1-Acetyl-4-piperidinyl)oxy]-3-fluorophenyl}amino)-4-pyrimidinyl]-2-methyl-1,3-thiazol-4-yl}phenyl)-2,6-difluorobenzamide
CID 58236722
Benzyl 4-[4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidine-1-carboxylate
CID 58236827
N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 58377139
4-[4-(2-fluoro-3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-amine
CID 58377248
N-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 58377300
N-(cyclopropylmethyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine
CID 58377317
N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172569659
N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172569667
N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172569705
N-[3-[2-tert-butyl-5-[2-[3-[1-[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172569742

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[3-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[3-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172570029) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[3-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-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-[1-[[1-[4-[3-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[3-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(CC4CCN(C(=O)C5CCC(Oc6cccc(C7CCC(=O)NC7=O)c6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F.
What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[3-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is KGZIZUBQYOOZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55FN8O6S2/c1-2-25-62(58,59)52-36-8-4-7-35(39(36)46)40-41(37-15-20-48-45(47)49-37)61-43(51-40)29-18-21-53(22-19-29)27-28-16-23-54(24-17-28)44(57)30-9-11-32(12-10-30)60-33-6-3-5-31(26-33)34-13-14-38(55)50-42(34)56/h3-8,15,20,26,28-30,32,34,52H,2,9-14,16-19,21-25,27H2,1H3,(H2,47,48,49)(H,50,55,56).
What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[3-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[3-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 887.12 g/mol, XLogP of 6.72, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[3-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172570029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).