[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;sulfane

C62H70N12O8S2 — CID 159261331

IUPAC[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;sulfane
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C[C@H]4CCN(C(C)=O)C4)cc3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C[C@H]4CCN(C(C)=O)C4)cc3)nc3c2ccn3COC(=O)C(C)(C)C)c1.S.S
InChIInChI=1S/C34H38N6O5.C28H28N6O3.2H2S/c1-6-29(42)35-26-8-7-9-27(19-26)45-31-28-15-17-40(21-44-32(43)34(3,4)5)30(28)37-33(38-31)36-25-12-10-23(11-13-25)18-24-14-16-39(20-24)22(2)41;1-3-25(36)30-22-5-4-6-23(16-22)37-27-24-11-13-29-26(24)32-28(33-27)31-21-9-7-19(8-10-21)15-20-12-14-34(17-20)18(2)35;;/h6-13,15,17,19,24H,1,14,16,18,20-21H2,2-5H3,(H,35,42)(H,36,37,38);3-11,13,16,20H,1,12,14-15,17H2,2H3,(H,30,36)(H2,29,31,32,33);2*1H2/t24-;20-;;/m11../s1
InChIKeyKWNVLLYFURGLNU-LAAUGGHUSA-N
MW1175.45 g/mol
LogP11.30
Rot. Bonds18

About [2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;sulfane

[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;sulfane (PubChem CID 159261331) has the molecular formula C62H70N12O8S2 and a molecular weight of 1175.45 g/mol. Its IUPAC name is [2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;sulfane.

Molecular Properties

Compound Name[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;sulfane
PubChem CID159261331
Molecular FormulaC62H70N12O8S2
Molecular Weight1175.45 g/mol
Exact Mass1174.49
IUPAC Name[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;sulfane
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C[C@H]4CCN(C(C)=O)C4)cc3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C[C@H]4CCN(C(C)=O)C4)cc3)nc3c2ccn3COC(=O)C(C)(C)C)c1.S.S
InChIInChI=1S/C34H38N6O5.C28H28N6O3.2H2S/c1-6-29(42)35-26-8-7-9-27(19-26)45-31-28-15-17-40(21-44-32(43)34(3,4)5)30(28)37-33(38-31)36-25-12-10-23(11-13-25)18-24-14-16-39(20-24)22(2)41;1-3-25(36)30-22-5-4-6-23(16-22)37-27-24-11-13-29-26(24)32-28(33-27)31-21-9-7-19(8-10-21)15-20-12-14-34(17-20)18(2)35;;/h6-13,15,17,19,24H,1,14,16,18,20-21H2,2-5H3,(H,35,42)(H,36,37,38);3-11,13,16,20H,1,12,14-15,17H2,2H3,(H,30,36)(H2,29,31,32,33);2*1H2/t24-;20-;;/m11../s1
InChIKeyKWNVLLYFURGLNU-LAAUGGHUSA-N
XLogP11.30
TPSA239.92 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.45
LogP ≤ 511.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;sulfane with MolForge

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Related Compounds

[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methane;4-[4-(2-methoxyethyl)piperazin-1-yl]aniline;[4-[3-(prop-2-enoylamino)phenoxy]-2-[4-(4-propylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 157493901
[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methane;4-[4-(2-methoxyethyl)piperazin-1-yl]aniline;[4-[3-(prop-2-enoylamino)phenoxy]-2-[4-(4-propylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 159375609
N-[3-[[2-[4-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 144774441
[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
CID 118067193
N-[3-[[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 118060883
N-[3-[2-[4-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 157380579
N-[3-[[2-[4-(2-cyclopropyloxyethoxy)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 90469418
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 129144570
[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-methoxyanilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
CID 86709975
N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 152847029
N-[3-[[2-(4-morpholin-4-ylanilino)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 155530459
N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);hydron;methane
CID 157291635

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;sulfane?
The IUPAC name of [2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;sulfane (CID 159261331) is [2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;sulfane.
What is the SMILES notation for [2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;sulfane?
The canonical SMILES for [2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;sulfane is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C[C@H]4CCN(C(C)=O)C4)cc3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C[C@H]4CCN(C(C)=O)C4)cc3)nc3c2ccn3COC(=O)C(C)(C)C)c1.S.S.
What is the InChIKey of [2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;sulfane?
The InChIKey is KWNVLLYFURGLNU-LAAUGGHUSA-N. The full InChI is InChI=1S/C34H38N6O5.C28H28N6O3.2H2S/c1-6-29(42)35-26-8-7-9-27(19-26)45-31-28-15-17-40(21-44-32(43)34(3,4)5)30(28)37-33(38-31)36-25-12-10-23(11-13-25)18-24-14-16-39(20-24)22(2)41;1-3-25(36)30-22-5-4-6-23(16-22)37-27-24-11-13-29-26(24)32-28(33-27)31-21-9-7-19(8-10-21)15-20-12-14-34(17-20)18(2)35;;/h6-13,15,17,19,24H,1,14,16,18,20-21H2,2-5H3,(H,35,42)(H,36,37,38);3-11,13,16,20H,1,12,14-15,17H2,2H3,(H,30,36)(H2,29,31,32,33);2*1H2/t24-;20-;;/m11../s1.
What are the key properties of [2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;sulfane?
[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;sulfane has a molecular weight of 1175.45 g/mol, XLogP of 11.30, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;sulfane is sourced from PubChem (CID 159261331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).