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

C45H56FN9O5S2 — CID 172569663

IUPACN-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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)cc6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F
InChIInChI=1S/C45H56FN9O5S2/c1-3-27-62(59,60)52-35-6-4-5-34(38(35)46)39-40(36-13-20-48-44(47)49-36)61-43(51-39)45(2)18-25-55(26-19-45)42(58)31-16-21-53(22-17-31)28-29-14-23-54(24-15-29)32-9-7-30(8-10-32)33-11-12-37(56)50-41(33)57/h4-10,13,20,29,31,33,52H,3,11-12,14-19,21-28H2,1-2H3,(H2,47,48,49)(H,50,56,57)/t33-/m0/s1
InChIKeyDUWIEUBQGYBPPL-XIFFEERXSA-N
MW886.13 g/mol
LogP6.17
Rot. Bonds12

About N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperidine-4-carbonyl]-4-methylpiperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172569663) has the molecular formula C45H56FN9O5S2 and a molecular weight of 886.13 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperidine-4-carbonyl]-4-methylpiperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID172569663
Molecular FormulaC45H56FN9O5S2
Molecular Weight886.13 g/mol
Exact Mass885.38
IUPAC NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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)cc6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F
InChIInChI=1S/C45H56FN9O5S2/c1-3-27-62(59,60)52-35-6-4-5-34(38(35)46)39-40(36-13-20-48-44(47)49-36)61-43(51-39)45(2)18-25-55(26-19-45)42(58)31-16-21-53(22-17-31)28-29-14-23-54(24-15-29)32-9-7-30(8-10-32)33-11-12-37(56)50-41(33)57/h4-10,13,20,29,31,33,52H,3,11-12,14-19,21-28H2,1-2H3,(H2,47,48,49)(H,50,56,57)/t33-/m0/s1
InChIKeyDUWIEUBQGYBPPL-XIFFEERXSA-N
XLogP6.17
TPSA183.82 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.13
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperidine-4-carbonyl]-4-methylpiperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172569663) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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)cc6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F.
What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperidine-4-carbonyl]-4-methylpiperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is DUWIEUBQGYBPPL-XIFFEERXSA-N. The full InChI is InChI=1S/C45H56FN9O5S2/c1-3-27-62(59,60)52-35-6-4-5-34(38(35)46)39-40(36-13-20-48-44(47)49-36)61-43(51-39)45(2)18-25-55(26-19-45)42(58)31-16-21-53(22-17-31)28-29-14-23-54(24-15-29)32-9-7-30(8-10-32)33-11-12-37(56)50-41(33)57/h4-10,13,20,29,31,33,52H,3,11-12,14-19,21-28H2,1-2H3,(H2,47,48,49)(H,50,56,57)/t33-/m0/s1.
What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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 886.13 g/mol, XLogP of 6.17, 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-[1-[1-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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 172569663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).