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

C54H65FN12S — CID 167027403

IUPAC2-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
SMILESC=CNC(=C)C(CCC)N(C=C)C(=C)c1ccc(N2CCC(C(=C)N3CCN(C4CCN(c5ccc(Nc6nc(N7SN8CCc9cccc7c98)c7cc[nH]c7n6)cc5F)CC4)CC3)C2)cc1C
InChIInChI=1S/C54H65FN12S/c1-8-12-48(37(5)56-9-2)65(10-3)39(7)45-17-16-44(33-36(45)4)64-25-20-41(35-64)38(6)61-29-31-62(32-30-61)43-22-26-63(27-23-43)49-18-15-42(34-47(49)55)58-54-59-52-46(19-24-57-52)53(60-54)67-50-14-11-13-40-21-28-66(68-67)51(40)50/h9-11,13-19,24,33-34,41,43,48,56H,2-3,5-8,12,20-23,25-32,35H2,1,4H3,(H2,57,58,59,60)
InChIKeyVQWCRBJLEYWKKC-UHFFFAOYSA-N
MW933.26 g/mol
LogP10.68
Rot. Bonds17

About 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

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 (PubChem CID 167027403) has the molecular formula C54H65FN12S and a molecular weight of 933.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID167027403
Molecular FormulaC54H65FN12S
Molecular Weight933.26 g/mol
Exact Mass932.52
IUPAC Name2-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
SMILESC=CNC(=C)C(CCC)N(C=C)C(=C)c1ccc(N2CCC(C(=C)N3CCN(C4CCN(c5ccc(Nc6nc(N7SN8CCc9cccc7c98)c7cc[nH]c7n6)cc5F)CC4)CC3)C2)cc1C
InChIInChI=1S/C54H65FN12S/c1-8-12-48(37(5)56-9-2)65(10-3)39(7)45-17-16-44(33-36(45)4)64-25-20-41(35-64)38(6)61-29-31-62(32-30-61)43-22-26-63(27-23-43)49-18-15-42(34-47(49)55)58-54-59-52-46(19-24-57-52)53(60-54)67-50-14-11-13-40-21-28-66(68-67)51(40)50/h9-11,13-19,24,33-34,41,43,48,56H,2-3,5-8,12,20-23,25-32,35H2,1,4H3,(H2,57,58,59,60)
InChIKeyVQWCRBJLEYWKKC-UHFFFAOYSA-N
XLogP10.68
TPSA88.31 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.26
LogP ≤ 510.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[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
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
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
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 46871327

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CNC(=C)C(CCC)N(C=C)C(=C)c1ccc(N2CCC(C(=C)N3CCN(C4CCN(c5ccc(Nc6nc(N7SN8CCc9cccc7c98)c7cc[nH]c7n6)cc5F)CC4)CC3)C2)cc1C.
What is the InChIKey of 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?
The InChIKey is VQWCRBJLEYWKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H65FN12S/c1-8-12-48(37(5)56-9-2)65(10-3)39(7)45-17-16-44(33-36(45)4)64-25-20-41(35-64)38(6)61-29-31-62(32-30-61)43-22-26-63(27-23-43)49-18-15-42(34-47(49)55)58-54-59-52-46(19-24-57-52)53(60-54)67-50-14-11-13-40-21-28-66(68-67)51(40)50/h9-11,13-19,24,33-34,41,43,48,56H,2-3,5-8,12,20-23,25-32,35H2,1,4H3,(H2,57,58,59,60).
What are the key properties of 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?
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 has a molecular weight of 933.26 g/mol, XLogP of 10.68, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167027403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).