N-[3-[2-tert-butyl-5-[2-[[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C47H58FN9O5S2 — CID 172569925

IUPACN-[3-[2-tert-butyl-5-[2-[[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]pyrazol-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(Nc3cnn(CC4CCN(CC5CCC(Oc6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)CC4)c3)n2)c1F
InChIInChI=1S/C47H58FN9O5S2/c1-5-25-64(60,61)55-38-8-6-7-37(41(38)48)42-43(63-45(54-42)47(2,3)4)39-19-22-49-46(52-39)51-33-26-50-57(29-33)28-31-20-23-56(24-21-31)27-30-9-13-34(14-10-30)62-35-15-11-32(12-16-35)36-17-18-40(58)53-44(36)59/h6-8,11-12,15-16,19,22,26,29-31,34,36,55H,5,9-10,13-14,17-18,20-21,23-25,27-28H2,1-4H3,(H,49,51,52)(H,53,58,59)/t30?,34?,36-/m0/s1
InChIKeyDAADLSOHGZOSQG-ROQDYLIKSA-N
MW912.17 g/mol
LogP8.67
Rot. Bonds15

About N-[3-[2-tert-butyl-5-[2-[[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]pyrazol-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-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172569925) has the molecular formula C47H58FN9O5S2 and a molecular weight of 912.17 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-[[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]pyrazol-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-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID172569925
Molecular FormulaC47H58FN9O5S2
Molecular Weight912.17 g/mol
Exact Mass911.40
IUPAC NameN-[3-[2-tert-butyl-5-[2-[[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]pyrazol-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(Nc3cnn(CC4CCN(CC5CCC(Oc6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)CC4)c3)n2)c1F
InChIInChI=1S/C47H58FN9O5S2/c1-5-25-64(60,61)55-38-8-6-7-37(41(38)48)42-43(63-45(54-42)47(2,3)4)39-19-22-49-46(52-39)51-33-26-50-57(29-33)28-31-20-23-56(24-21-31)27-30-9-13-34(14-10-30)62-35-15-11-32(12-16-35)36-17-18-40(58)53-44(36)59/h6-8,11-12,15-16,19,22,26,29-31,34,36,55H,5,9-10,13-14,17-18,20-21,23-25,27-28H2,1-4H3,(H,49,51,52)(H,53,58,59)/t30?,34?,36-/m0/s1
InChIKeyDAADLSOHGZOSQG-ROQDYLIKSA-N
XLogP8.67
TPSA173.33 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.17
LogP ≤ 58.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[3-[2-tert-butyl-5-[2-[[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-tert-butyl-5-[2-[[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]pyrazol-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-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172569925) is N-[3-[2-tert-butyl-5-[2-[[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]pyrazol-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-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]pyrazol-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-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]pyrazol-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(Nc3cnn(CC4CCN(CC5CCC(Oc6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)CC4)c3)n2)c1F.
What is the InChIKey of N-[3-[2-tert-butyl-5-[2-[[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is DAADLSOHGZOSQG-ROQDYLIKSA-N. The full InChI is InChI=1S/C47H58FN9O5S2/c1-5-25-64(60,61)55-38-8-6-7-37(41(38)48)42-43(63-45(54-42)47(2,3)4)39-19-22-49-46(52-39)51-33-26-50-57(29-33)28-31-20-23-56(24-21-31)27-30-9-13-34(14-10-30)62-35-15-11-32(12-16-35)36-17-18-40(58)53-44(36)59/h6-8,11-12,15-16,19,22,26,29-31,34,36,55H,5,9-10,13-14,17-18,20-21,23-25,27-28H2,1-4H3,(H,49,51,52)(H,53,58,59)/t30?,34?,36-/m0/s1.
What are the key properties of N-[3-[2-tert-butyl-5-[2-[[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]pyrazol-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-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 912.17 g/mol, XLogP of 8.67, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-tert-butyl-5-[2-[[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172569925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).