N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carbonyl]-4-methylpiperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C44H55FN10O5S2 — CID 172569716

IUPACN-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carbonyl]-4-methylpiperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3(C)CCN(C(=O)C4CCN(CC5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cn6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F
InChIInChI=1S/C44H55FN10O5S2/c1-3-25-62(59,60)52-33-6-4-5-32(37(33)45)38-39(34-11-18-47-43(46)49-34)61-42(51-38)44(2)16-23-55(24-17-44)41(58)29-14-19-53(20-15-29)27-28-12-21-54(22-13-28)35-9-7-30(26-48-35)31-8-10-36(56)50-40(31)57/h4-7,9,11,18,26,28-29,31,52H,3,8,10,12-17,19-25,27H2,1-2H3,(H2,46,47,49)(H,50,56,57)/t31-/m0/s1
InChIKeyNQTKWKCOEPJQFG-HKBQPEDESA-N
MW887.12 g/mol
LogP5.56
Rot. Bonds12

About N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carbonyl]-4-methylpiperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carbonyl]-4-methylpiperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172569716) has the molecular formula C44H55FN10O5S2 and a molecular weight of 887.12 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carbonyl]-4-methylpiperidin-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-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carbonyl]-4-methylpiperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID172569716
Molecular FormulaC44H55FN10O5S2
Molecular Weight887.12 g/mol
Exact Mass886.38
IUPAC NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carbonyl]-4-methylpiperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3(C)CCN(C(=O)C4CCN(CC5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cn6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F
InChIInChI=1S/C44H55FN10O5S2/c1-3-25-62(59,60)52-33-6-4-5-32(37(33)45)38-39(34-11-18-47-43(46)49-34)61-42(51-38)44(2)16-23-55(24-17-44)41(58)29-14-19-53(20-15-29)27-28-12-21-54(22-13-28)35-9-7-30(26-48-35)31-8-10-36(56)50-40(31)57/h4-7,9,11,18,26,28-29,31,52H,3,8,10,12-17,19-25,27H2,1-2H3,(H2,46,47,49)(H,50,56,57)/t31-/m0/s1
InChIKeyNQTKWKCOEPJQFG-HKBQPEDESA-N
XLogP5.56
TPSA196.71 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.12
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carbonyl]-4-methylpiperidin-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-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carbonyl]-4-methylpiperidin-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-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carbonyl]-4-methylpiperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172569716) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carbonyl]-4-methylpiperidin-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-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carbonyl]-4-methylpiperidin-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-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carbonyl]-4-methylpiperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C3(C)CCN(C(=O)C4CCN(CC5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cn6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F.
What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carbonyl]-4-methylpiperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is NQTKWKCOEPJQFG-HKBQPEDESA-N. The full InChI is InChI=1S/C44H55FN10O5S2/c1-3-25-62(59,60)52-33-6-4-5-32(37(33)45)38-39(34-11-18-47-43(46)49-34)61-42(51-38)44(2)16-23-55(24-17-44)41(58)29-14-19-53(20-15-29)27-28-12-21-54(22-13-28)35-9-7-30(26-48-35)31-8-10-36(56)50-40(31)57/h4-7,9,11,18,26,28-29,31,52H,3,8,10,12-17,19-25,27H2,1-2H3,(H2,46,47,49)(H,50,56,57)/t31-/m0/s1.
What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carbonyl]-4-methylpiperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carbonyl]-4-methylpiperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 887.12 g/mol, XLogP of 5.56, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carbonyl]-4-methylpiperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172569716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).