N-[3-[5-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;2-(2,6-dioxopiperidin-3-yl)-4-(methylamino)isoindole-1,3-dione

C42H44F2N10O7S — CID 164997720

IUPACN-[3-[5-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;2-(2,6-dioxopiperidin-3-yl)-4-(methylamino)isoindole-1,3-dione
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(C(C)=O)CC4)ccc32)c1F.CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C28H31F2N7O3S.C14H13N3O4/c1-4-13-41(39,40)34-23-6-5-22(29)28(26(23)30)37-16-21(19-14-31-17-32-15-19)27-24(37)7-8-25(33-27)35(3)20-9-11-36(12-10-20)18(2)38;1-15-8-4-2-3-7-11(8)14(21)17(13(7)20)9-5-6-10(18)16-12(9)19/h5-8,14-17,20,34H,4,9-13H2,1-3H3;2-4,9,15H,5-6H2,1H3,(H,16,18,19)
InChIKeyHUCWZTGUBVUQBH-UHFFFAOYSA-N
MW870.94 g/mol
LogP4.49
Rot. Bonds10

About N-[3-[5-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;2-(2,6-dioxopiperidin-3-yl)-4-(methylamino)isoindole-1,3-dione

N-[3-[5-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;2-(2,6-dioxopiperidin-3-yl)-4-(methylamino)isoindole-1,3-dione (PubChem CID 164997720) has the molecular formula C42H44F2N10O7S and a molecular weight of 870.94 g/mol. Its IUPAC name is N-[3-[5-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;2-(2,6-dioxopiperidin-3-yl)-4-(methylamino)isoindole-1,3-dione.

Molecular Properties

Compound NameN-[3-[5-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;2-(2,6-dioxopiperidin-3-yl)-4-(methylamino)isoindole-1,3-dione
PubChem CID164997720
Molecular FormulaC42H44F2N10O7S
Molecular Weight870.94 g/mol
Exact Mass870.31
IUPAC NameN-[3-[5-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;2-(2,6-dioxopiperidin-3-yl)-4-(methylamino)isoindole-1,3-dione
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(C(C)=O)CC4)ccc32)c1F.CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C28H31F2N7O3S.C14H13N3O4/c1-4-13-41(39,40)34-23-6-5-22(29)28(26(23)30)37-16-21(19-14-31-17-32-15-19)27-24(37)7-8-25(33-27)35(3)20-9-11-36(12-10-20)18(2)38;1-15-8-4-2-3-7-11(8)14(21)17(13(7)20)9-5-6-10(18)16-12(9)19/h5-8,14-17,20,34H,4,9-13H2,1-3H3;2-4,9,15H,5-6H2,1H3,(H,16,18,19)
InChIKeyHUCWZTGUBVUQBH-UHFFFAOYSA-N
XLogP4.49
TPSA208.90 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.94
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[3-[5-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;2-(2,6-dioxopiperidin-3-yl)-4-(methylamino)isoindole-1,3-dione with MolForge

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Related Compounds

N-[3-[5-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cycloheptanecarbonyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 155683601
N-[2,4-difluoro-3-[5-[methyl-[1-[3-[2-[2-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide
CID 164963915
2-[2-[2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]ethoxy]ethoxy]-3,3-dimethylbutanoic acid
CID 135147209
2-[(3R)-2,6-dioxopiperidin-3-yl]-4-(methylamino)isoindole-1,3-dione
CID 139441450
N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide
CID 167386228
2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
CID 155469813
5-[6-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 162518837
2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(3-fluorocyclobut-2-ene-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
CID 155469828
N-[3-[3-[4-[5-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]pentanoyl]phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 157296343
4-[[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-(1H-pyrazol-4-yl)methyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 139536249
tert-butyl 4-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propan-2-yl]piperidine-1-carboxylate
CID 155449404
4-[[1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155470019

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;2-(2,6-dioxopiperidin-3-yl)-4-(methylamino)isoindole-1,3-dione?
The IUPAC name of N-[3-[5-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;2-(2,6-dioxopiperidin-3-yl)-4-(methylamino)isoindole-1,3-dione (CID 164997720) is N-[3-[5-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;2-(2,6-dioxopiperidin-3-yl)-4-(methylamino)isoindole-1,3-dione.
What is the SMILES notation for N-[3-[5-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;2-(2,6-dioxopiperidin-3-yl)-4-(methylamino)isoindole-1,3-dione?
The canonical SMILES for N-[3-[5-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;2-(2,6-dioxopiperidin-3-yl)-4-(methylamino)isoindole-1,3-dione is CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(C(C)=O)CC4)ccc32)c1F.CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of N-[3-[5-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;2-(2,6-dioxopiperidin-3-yl)-4-(methylamino)isoindole-1,3-dione?
The InChIKey is HUCWZTGUBVUQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O3S.C14H13N3O4/c1-4-13-41(39,40)34-23-6-5-22(29)28(26(23)30)37-16-21(19-14-31-17-32-15-19)27-24(37)7-8-25(33-27)35(3)20-9-11-36(12-10-20)18(2)38;1-15-8-4-2-3-7-11(8)14(21)17(13(7)20)9-5-6-10(18)16-12(9)19/h5-8,14-17,20,34H,4,9-13H2,1-3H3;2-4,9,15H,5-6H2,1H3,(H,16,18,19).
What are the key properties of N-[3-[5-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;2-(2,6-dioxopiperidin-3-yl)-4-(methylamino)isoindole-1,3-dione?
N-[3-[5-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;2-(2,6-dioxopiperidin-3-yl)-4-(methylamino)isoindole-1,3-dione has a molecular weight of 870.94 g/mol, XLogP of 4.49, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;2-(2,6-dioxopiperidin-3-yl)-4-(methylamino)isoindole-1,3-dione is sourced from PubChem (CID 164997720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).