N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[6-[(3S)-2,6-dioxopiperidin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C47H53FN8O6S2 — CID 172569902

IUPACN-[3-[2-tert-butyl-5-[2-[3-[1-[2-[6-[(3S)-2,6-dioxopiperidin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cccc(OC4CCN(C(=O)CN5CCc6cc([C@@H]7CCC(=O)NC7=O)ccc6C5)CC4)c3)n2)c1F
InChIInChI=1S/C47H53FN8O6S2/c1-5-24-64(60,61)54-37-11-7-10-36(41(37)48)42-43(63-45(53-42)47(2,3)4)38-16-20-49-46(51-38)50-32-8-6-9-34(26-32)62-33-18-22-56(23-19-33)40(58)28-55-21-17-29-25-30(12-13-31(29)27-55)35-14-15-39(57)52-44(35)59/h6-13,16,20,25-26,33,35,54H,5,14-15,17-19,21-24,27-28H2,1-4H3,(H,49,50,51)(H,52,57,59)/t35-/m0/s1
InChIKeyUIWKLJBURPJWLV-DHUJRADRSA-N
MW909.12 g/mol
LogP7.55
Rot. Bonds13

About N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[6-[(3S)-2,6-dioxopiperidin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[6-[(3S)-2,6-dioxopiperidin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172569902) has the molecular formula C47H53FN8O6S2 and a molecular weight of 909.12 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[6-[(3S)-2,6-dioxopiperidin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-tert-butyl-5-[2-[3-[1-[2-[6-[(3S)-2,6-dioxopiperidin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID172569902
Molecular FormulaC47H53FN8O6S2
Molecular Weight909.12 g/mol
Exact Mass908.35
IUPAC NameN-[3-[2-tert-butyl-5-[2-[3-[1-[2-[6-[(3S)-2,6-dioxopiperidin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cccc(OC4CCN(C(=O)CN5CCc6cc([C@@H]7CCC(=O)NC7=O)ccc6C5)CC4)c3)n2)c1F
InChIInChI=1S/C47H53FN8O6S2/c1-5-24-64(60,61)54-37-11-7-10-36(41(37)48)42-43(63-45(53-42)47(2,3)4)38-16-20-49-46(51-38)50-32-8-6-9-34(26-32)62-33-18-22-56(23-19-33)40(58)28-55-21-17-29-25-30(12-13-31(29)27-55)35-14-15-39(57)52-44(35)59/h6-13,16,20,25-26,33,35,54H,5,14-15,17-19,21-24,27-28H2,1-4H3,(H,49,50,51)(H,52,57,59)/t35-/m0/s1
InChIKeyUIWKLJBURPJWLV-DHUJRADRSA-N
XLogP7.55
TPSA175.82 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.12
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[6-[(3S)-2,6-dioxopiperidin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperidin-4-yl]oxyanilino]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-[3-[1-[2-[6-[(3S)-2,6-dioxopiperidin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[6-[(3S)-2,6-dioxopiperidin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172569902) is N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[6-[(3S)-2,6-dioxopiperidin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperidin-4-yl]oxyanilino]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-[3-[1-[2-[6-[(3S)-2,6-dioxopiperidin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[6-[(3S)-2,6-dioxopiperidin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperidin-4-yl]oxyanilino]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(Nc3cccc(OC4CCN(C(=O)CN5CCc6cc([C@@H]7CCC(=O)NC7=O)ccc6C5)CC4)c3)n2)c1F.
What is the InChIKey of N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[6-[(3S)-2,6-dioxopiperidin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is UIWKLJBURPJWLV-DHUJRADRSA-N. The full InChI is InChI=1S/C47H53FN8O6S2/c1-5-24-64(60,61)54-37-11-7-10-36(41(37)48)42-43(63-45(53-42)47(2,3)4)38-16-20-49-46(51-38)50-32-8-6-9-34(26-32)62-33-18-22-56(23-19-33)40(58)28-55-21-17-29-25-30(12-13-31(29)27-55)35-14-15-39(57)52-44(35)59/h6-13,16,20,25-26,33,35,54H,5,14-15,17-19,21-24,27-28H2,1-4H3,(H,49,50,51)(H,52,57,59)/t35-/m0/s1.
What are the key properties of N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[6-[(3S)-2,6-dioxopiperidin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[6-[(3S)-2,6-dioxopiperidin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 909.12 g/mol, XLogP of 7.55, 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-[3-[1-[2-[6-[(3S)-2,6-dioxopiperidin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172569902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).