2-N-[4-[4-[4-[1-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C60H74FN13S — CID 167027393

IUPAC2-N-[4-[4-[4-[1-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESC=C1CCC(n2c(=C)c3ccc(N4CCC(CN5CCC(C(=C)N6CCN(C7CCN(c8ccc(Nc9nc(Nc%10cccc%11c%10N(SC)CC%11)c%10cc[nH]c%10n9)cc8F)CC7)CC6)CC5)CC4)cc3c2=C)C(=C)N1
InChIInChI=1S/C60H74FN13S/c1-39-10-14-55(40(2)63-39)74-42(4)50-13-12-49(37-52(50)43(74)5)70-27-17-44(18-28-70)38-68-25-19-45(20-26-68)41(3)69-32-34-71(35-33-69)48-22-29-72(30-23-48)56-15-11-47(36-53(56)61)64-60-66-58-51(16-24-62-58)59(67-60)65-54-9-7-8-46-21-31-73(75-6)57(46)54/h7-9,11-13,15-16,24,36-37,44-45,48,55,63H,1-5,10,14,17-23,25-35,38H2,6H3,(H3,62,64,65,66,67)
InChIKeyHAYNALNSOPVGAP-UHFFFAOYSA-N
MW1028.41 g/mol
LogP9.68
Rot. Bonds13

About 2-N-[4-[4-[4-[1-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[4-[4-[4-[1-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 167027393) has the molecular formula C60H74FN13S and a molecular weight of 1028.41 g/mol. Its IUPAC name is 2-N-[4-[4-[4-[1-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[4-[4-[1-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID167027393
Molecular FormulaC60H74FN13S
Molecular Weight1028.41 g/mol
Exact Mass1027.59
IUPAC Name2-N-[4-[4-[4-[1-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESC=C1CCC(n2c(=C)c3ccc(N4CCC(CN5CCC(C(=C)N6CCN(C7CCN(c8ccc(Nc9nc(Nc%10cccc%11c%10N(SC)CC%11)c%10cc[nH]c%10n9)cc8F)CC7)CC6)CC5)CC4)cc3c2=C)C(=C)N1
InChIInChI=1S/C60H74FN13S/c1-39-10-14-55(40(2)63-39)74-42(4)50-13-12-49(37-52(50)43(74)5)70-27-17-44(18-28-70)38-68-25-19-45(20-26-68)41(3)69-32-34-71(35-33-69)48-22-29-72(30-23-48)56-15-11-47(36-53(56)61)64-60-66-58-51(16-24-62-58)59(67-60)65-54-9-7-8-46-21-31-73(75-6)57(46)54/h7-9,11-13,15-16,24,36-37,44-45,48,55,63H,1-5,10,14,17-23,25-35,38H2,6H3,(H3,62,64,65,66,67)
InChIKeyHAYNALNSOPVGAP-UHFFFAOYSA-N
XLogP9.68
TPSA102.03 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.41
LogP ≤ 59.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-N-[4-[4-[4-[1-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167014300
3-[2,6-difluoro-4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione
CID 169099832
3-[4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione
CID 167026924
3-[3-fluoro-4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione
CID 170674617
5-chloro-2-N-[4-[4-[4-[2-[1-[4-[5-(ethenylamino)hex-5-en-2-yl]-3-fluorophenyl]piperidin-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine
CID 167027153
3-[6-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167027056
2-N,3-N-bis(ethenyl)-3-N-[1-[4-[3-[1-[4-[1-[2-fluoro-4-[[4-(3-thia-2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethenyl]pyrrolidin-1-yl]-2-methylphenyl]ethenyl]hex-1-ene-2,3-diamine
CID 167027403
3-[4-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]piperidine-2,6-dione
CID 167027152
2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167014299
2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167014341
3-[3-[3-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]propyl-methylamino]phenyl]piperidine-2,6-dione
CID 167026922
2-N-[2,5-diethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2,3-dihydro-1H-indol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167014585

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[4-[4-[1-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-[4-[4-[1-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 167027393) is 2-N-[4-[4-[4-[1-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[4-[4-[1-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-[4-[4-[1-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is C=C1CCC(n2c(=C)c3ccc(N4CCC(CN5CCC(C(=C)N6CCN(C7CCN(c8ccc(Nc9nc(Nc%10cccc%11c%10N(SC)CC%11)c%10cc[nH]c%10n9)cc8F)CC7)CC6)CC5)CC4)cc3c2=C)C(=C)N1.
What is the InChIKey of 2-N-[4-[4-[4-[1-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is HAYNALNSOPVGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H74FN13S/c1-39-10-14-55(40(2)63-39)74-42(4)50-13-12-49(37-52(50)43(74)5)70-27-17-44(18-28-70)38-68-25-19-45(20-26-68)41(3)69-32-34-71(35-33-69)48-22-29-72(30-23-48)56-15-11-47(36-53(56)61)64-60-66-58-51(16-24-62-58)59(67-60)65-54-9-7-8-46-21-31-73(75-6)57(46)54/h7-9,11-13,15-16,24,36-37,44-45,48,55,63H,1-5,10,14,17-23,25-35,38H2,6H3,(H3,62,64,65,66,67).
What are the key properties of 2-N-[4-[4-[4-[1-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-[4-[4-[4-[1-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 1028.41 g/mol, XLogP of 9.68, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[4-[4-[1-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 167027393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).