N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C40H43FN10O7S2 — CID 172569709

IUPACN-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)CN4CCN(c5ccc6c(c5)C(=O)N([C@@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)sc2-c2ccnc(N)n2)c1F
InChIInChI=1S/C40H43FN10O7S2/c1-2-20-60(57,58)47-28-5-3-4-26(33(28)41)34-35(29-10-13-43-40(42)44-29)59-37(46-34)23-11-14-50(15-12-23)32(53)22-48-16-18-49(19-17-48)24-6-7-25-27(21-24)39(56)51(38(25)55)30-8-9-31(52)45-36(30)54/h3-7,10,13,21,23,30,47H,2,8-9,11-12,14-20,22H2,1H3,(H2,42,43,44)(H,45,52,54)/t30-/m1/s1
InChIKeyFXWOYWLZQQZGPZ-SSEXGKCCSA-N
MW858.98 g/mol
LogP3.07
Rot. Bonds11

About N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172569709) has the molecular formula C40H43FN10O7S2 and a molecular weight of 858.98 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]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-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID172569709
Molecular FormulaC40H43FN10O7S2
Molecular Weight858.98 g/mol
Exact Mass858.27
IUPAC NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)CN4CCN(c5ccc6c(c5)C(=O)N([C@@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)sc2-c2ccnc(N)n2)c1F
InChIInChI=1S/C40H43FN10O7S2/c1-2-20-60(57,58)47-28-5-3-4-26(33(28)41)34-35(29-10-13-43-40(42)44-29)59-37(46-34)23-11-14-50(15-12-23)32(53)22-48-16-18-49(19-17-48)24-6-7-25-27(21-24)39(56)51(38(25)55)30-8-9-31(52)45-36(30)54/h3-7,10,13,21,23,30,47H,2,8-9,11-12,14-20,22H2,1H3,(H2,42,43,44)(H,45,52,54)/t30-/m1/s1
InChIKeyFXWOYWLZQQZGPZ-SSEXGKCCSA-N
XLogP3.07
TPSA221.20 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.98
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-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-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]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-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172569709) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]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-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]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-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)CN4CCN(c5ccc6c(c5)C(=O)N([C@@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)sc2-c2ccnc(N)n2)c1F.
What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is FXWOYWLZQQZGPZ-SSEXGKCCSA-N. The full InChI is InChI=1S/C40H43FN10O7S2/c1-2-20-60(57,58)47-28-5-3-4-26(33(28)41)34-35(29-10-13-43-40(42)44-29)59-37(46-34)23-11-14-50(15-12-23)32(53)22-48-16-18-49(19-17-48)24-6-7-25-27(21-24)39(56)51(38(25)55)30-8-9-31(52)45-36(30)54/h3-7,10,13,21,23,30,47H,2,8-9,11-12,14-20,22H2,1H3,(H2,42,43,44)(H,45,52,54)/t30-/m1/s1.
What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 858.98 g/mol, XLogP of 3.07, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172569709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).