N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-ethylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide

C42H45F2N9O5S — CID 135173575

IUPACN-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-ethylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide
SMILESCCCS(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(CC)C4CCN(CCOc5cccc6c5C(=O)N(C5CCCNC5=O)C6=O)CC4)ccc32)c1F
InChIInChI=1S/C42H45F2N9O5S/c1-3-21-59(57)49-31-11-10-30(43)39(37(31)44)52-24-29(26-22-45-25-46-23-26)38-32(52)12-13-35(48-38)51(4-2)27-14-17-50(18-15-27)19-20-58-34-9-5-7-28-36(34)42(56)53(41(28)55)33-8-6-16-47-40(33)54/h5,7,9-13,22-25,27,33,49H,3-4,6,8,14-21H2,1-2H3,(H,47,54)
InChIKeyVFEYZMDCNGXQAN-UHFFFAOYSA-N
MW825.94 g/mol
LogP5.49
Rot. Bonds14

About N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-ethylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide

N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-ethylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide (PubChem CID 135173575) has the molecular formula C42H45F2N9O5S and a molecular weight of 825.94 g/mol. Its IUPAC name is N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-ethylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide.

Molecular Properties

Compound NameN-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-ethylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide
PubChem CID135173575
Molecular FormulaC42H45F2N9O5S
Molecular Weight825.94 g/mol
Exact Mass825.32
IUPAC NameN-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-ethylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide
SMILESCCCS(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(CC)C4CCN(CCOc5cccc6c5C(=O)N(C5CCCNC5=O)C6=O)CC4)ccc32)c1F
InChIInChI=1S/C42H45F2N9O5S/c1-3-21-59(57)49-31-11-10-30(43)39(37(31)44)52-24-29(26-22-45-25-46-23-26)38-32(52)12-13-35(48-38)51(4-2)27-14-17-50(18-15-27)19-20-58-34-9-5-7-28-36(34)42(56)53(41(28)55)33-8-6-16-47-40(33)54/h5,7,9-13,22-25,27,33,49H,3-4,6,8,14-21H2,1-2H3,(H,47,54)
InChIKeyVFEYZMDCNGXQAN-UHFFFAOYSA-N
XLogP5.49
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.94
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-ethylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-ethylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide?
The IUPAC name of N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-ethylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide (CID 135173575) is N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-ethylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide.
What is the SMILES notation for N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-ethylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide?
The canonical SMILES for N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-ethylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide is CCCS(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(CC)C4CCN(CCOc5cccc6c5C(=O)N(C5CCCNC5=O)C6=O)CC4)ccc32)c1F.
What is the InChIKey of N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-ethylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide?
The InChIKey is VFEYZMDCNGXQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F2N9O5S/c1-3-21-59(57)49-31-11-10-30(43)39(37(31)44)52-24-29(26-22-45-25-46-23-26)38-32(52)12-13-35(48-38)51(4-2)27-14-17-50(18-15-27)19-20-58-34-9-5-7-28-36(34)42(56)53(41(28)55)33-8-6-16-47-40(33)54/h5,7,9-13,22-25,27,33,49H,3-4,6,8,14-21H2,1-2H3,(H,47,54).
What are the key properties of N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-ethylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide?
N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-ethylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide has a molecular weight of 825.94 g/mol, XLogP of 5.49, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-ethylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide is sourced from PubChem (CID 135173575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).