N-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C47H55F2N9O4S2 — CID 172569726

IUPACN-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(N4CCN(CC5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)CC4)c(F)c3)n2)c1F
InChIInChI=1S/C47H55F2N9O4S2/c1-5-27-64(61,62)55-37-8-6-7-35(41(37)49)42-43(63-45(54-42)47(2,3)4)38-17-20-50-46(52-38)51-32-11-15-39(36(48)28-32)58-25-23-56(24-26-58)29-30-18-21-57(22-19-30)33-12-9-31(10-13-33)34-14-16-40(59)53-44(34)60/h6-13,15,17,20,28,30,34,55H,5,14,16,18-19,21-27,29H2,1-4H3,(H,50,51,52)(H,53,59,60)/t34-/m0/s1
InChIKeyHOVDGKAFIAYZBP-UMSFTDKQSA-N
MW912.15 g/mol
LogP8.30
Rot. Bonds13

About N-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172569726) has the molecular formula C47H55F2N9O4S2 and a molecular weight of 912.15 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID172569726
Molecular FormulaC47H55F2N9O4S2
Molecular Weight912.15 g/mol
Exact Mass911.38
IUPAC NameN-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(N4CCN(CC5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)CC4)c(F)c3)n2)c1F
InChIInChI=1S/C47H55F2N9O4S2/c1-5-27-64(61,62)55-37-8-6-7-35(41(37)49)42-43(63-45(54-42)47(2,3)4)38-17-20-50-46(52-38)51-32-11-15-39(36(48)28-32)58-25-23-56(24-26-58)29-30-18-21-57(22-19-30)33-12-9-31(10-13-33)34-14-16-40(59)53-44(34)60/h6-13,15,17,20,28,30,34,55H,5,14,16,18-19,21-27,29H2,1-4H3,(H,50,51,52)(H,53,59,60)/t34-/m0/s1
InChIKeyHOVDGKAFIAYZBP-UMSFTDKQSA-N
XLogP8.30
TPSA152.76 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.15
LogP ≤ 58.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172569726) is N-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]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-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]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(Nc3ccc(N4CCN(CC5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)CC4)c(F)c3)n2)c1F.
What is the InChIKey of N-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is HOVDGKAFIAYZBP-UMSFTDKQSA-N. The full InChI is InChI=1S/C47H55F2N9O4S2/c1-5-27-64(61,62)55-37-8-6-7-35(41(37)49)42-43(63-45(54-42)47(2,3)4)38-17-20-50-46(52-38)51-32-11-15-39(36(48)28-32)58-25-23-56(24-26-58)29-30-18-21-57(22-19-30)33-12-9-31(10-13-33)34-14-16-40(59)53-44(34)60/h6-13,15,17,20,28,30,34,55H,5,14,16,18-19,21-27,29H2,1-4H3,(H,50,51,52)(H,53,59,60)/t34-/m0/s1.
What are the key properties of N-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
N-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 912.15 g/mol, XLogP of 8.30, 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-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172569726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).