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

C42H47FN10O4S2 — CID 172569714

IUPACN-[3-[5-(2-aminopyrimidin-4-yl)-2-[4-[4-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(-c3ccc(N4CCN(CC5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cn6)CC5)CC4)cc3)sc2-c2ccnc(N)n2)c1F
InChIInChI=1S/C42H47FN10O4S2/c1-2-24-59(56,57)50-33-5-3-4-32(37(33)43)38-39(34-14-17-45-42(44)47-34)58-41(49-38)28-6-9-30(10-7-28)52-22-20-51(21-23-52)26-27-15-18-53(19-16-27)35-12-8-29(25-46-35)31-11-13-36(54)48-40(31)55/h3-10,12,14,17,25,27,31,50H,2,11,13,15-16,18-24,26H2,1H3,(H2,44,45,47)(H,48,54,55)/t31-/m0/s1
InChIKeyMZODOZXNQSSUJN-HKBQPEDESA-N
MW839.04 g/mol
LogP5.76
Rot. Bonds12

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

N-[3-[5-(2-aminopyrimidin-4-yl)-2-[4-[4-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172569714) has the molecular formula C42H47FN10O4S2 and a molecular weight of 839.04 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-[4-[4-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-[4-[4-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID172569714
Molecular FormulaC42H47FN10O4S2
Molecular Weight839.04 g/mol
Exact Mass838.32
IUPAC NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-[4-[4-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(-c3ccc(N4CCN(CC5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cn6)CC5)CC4)cc3)sc2-c2ccnc(N)n2)c1F
InChIInChI=1S/C42H47FN10O4S2/c1-2-24-59(56,57)50-33-5-3-4-32(37(33)43)38-39(34-14-17-45-42(44)47-34)58-41(49-38)28-6-9-30(10-7-28)52-22-20-51(21-23-52)26-27-15-18-53(19-16-27)35-12-8-29(25-46-35)31-11-13-36(54)48-40(31)55/h3-10,12,14,17,25,27,31,50H,2,11,13,15-16,18-24,26H2,1H3,(H2,44,45,47)(H,48,54,55)/t31-/m0/s1
InChIKeyMZODOZXNQSSUJN-HKBQPEDESA-N
XLogP5.76
TPSA179.64 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.04
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[3-[5-(2-aminopyrimidin-4-yl)-2-[4-[4-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-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-[4-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-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-[4-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172569714) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-[4-[4-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-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-[4-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-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-[4-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(-c3ccc(N4CCN(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-[4-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is MZODOZXNQSSUJN-HKBQPEDESA-N. The full InChI is InChI=1S/C42H47FN10O4S2/c1-2-24-59(56,57)50-33-5-3-4-32(37(33)43)38-39(34-14-17-45-42(44)47-34)58-41(49-38)28-6-9-30(10-7-28)52-22-20-51(21-23-52)26-27-15-18-53(19-16-27)35-12-8-29(25-46-35)31-11-13-36(54)48-40(31)55/h3-10,12,14,17,25,27,31,50H,2,11,13,15-16,18-24,26H2,1H3,(H2,44,45,47)(H,48,54,55)/t31-/m0/s1.
What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[4-[4-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
N-[3-[5-(2-aminopyrimidin-4-yl)-2-[4-[4-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 839.04 g/mol, XLogP of 5.76, 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-[4-[4-[[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172569714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).