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

C43H48FN9O4S2 — CID 172569666

IUPACN-[3-[5-(2-aminopyrimidin-4-yl)-2-[4-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(-c3ccc(C4CCN(CC5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cn6)CC5)CC4)cc3)sc2-c2ccnc(N)n2)c1F
InChIInChI=1S/C43H48FN9O4S2/c1-2-24-59(56,57)51-34-5-3-4-33(38(34)44)39-40(35-14-19-46-43(45)48-35)58-42(50-39)30-8-6-28(7-9-30)29-17-20-52(21-18-29)26-27-15-22-53(23-16-27)36-12-10-31(25-47-36)32-11-13-37(54)49-41(32)55/h3-10,12,14,19,25,27,29,32,51H,2,11,13,15-18,20-24,26H2,1H3,(H2,45,46,48)(H,49,54,55)/t32-/m0/s1
InChIKeyVAMISJUJHHWSMZ-YTTGMZPUSA-N
MW838.05 g/mol
LogP6.82
Rot. Bonds12

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

N-[3-[5-(2-aminopyrimidin-4-yl)-2-[4-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172569666) has the molecular formula C43H48FN9O4S2 and a molecular weight of 838.05 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-[4-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-[4-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID172569666
Molecular FormulaC43H48FN9O4S2
Molecular Weight838.05 g/mol
Exact Mass837.33
IUPAC NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-[4-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(-c3ccc(C4CCN(CC5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cn6)CC5)CC4)cc3)sc2-c2ccnc(N)n2)c1F
InChIInChI=1S/C43H48FN9O4S2/c1-2-24-59(56,57)51-34-5-3-4-33(38(34)44)39-40(35-14-19-46-43(45)48-35)58-42(50-39)30-8-6-28(7-9-30)29-17-20-52(21-18-29)26-27-15-22-53(23-16-27)36-12-10-31(25-47-36)32-11-13-37(54)49-41(32)55/h3-10,12,14,19,25,27,29,32,51H,2,11,13,15-18,20-24,26H2,1H3,(H2,45,46,48)(H,49,54,55)/t32-/m0/s1
InChIKeyVAMISJUJHHWSMZ-YTTGMZPUSA-N
XLogP6.82
TPSA176.40 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.05
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-[5-(2-aminopyrimidin-4-yl)-2-[4-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-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-[4-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[4-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172569666) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-[4-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-(2-aminopyrimidin-4-yl)-2-[4-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-2-[4-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(-c3ccc(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-[4-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is VAMISJUJHHWSMZ-YTTGMZPUSA-N. The full InChI is InChI=1S/C43H48FN9O4S2/c1-2-24-59(56,57)51-34-5-3-4-33(38(34)44)39-40(35-14-19-46-43(45)48-35)58-42(50-39)30-8-6-28(7-9-30)29-17-20-52(21-18-29)26-27-15-22-53(23-16-27)36-12-10-31(25-47-36)32-11-13-37(54)49-41(32)55/h3-10,12,14,19,25,27,29,32,51H,2,11,13,15-18,20-24,26H2,1H3,(H2,45,46,48)(H,49,54,55)/t32-/m0/s1.
What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[4-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
N-[3-[5-(2-aminopyrimidin-4-yl)-2-[4-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 838.05 g/mol, XLogP of 6.82, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-aminopyrimidin-4-yl)-2-[4-[1-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172569666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).