N-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-[[2-[[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]amino]-2-oxoethyl]disulfanyl]acetamide

C50H40F10N12O4S2 — CID 118494277

IUPACN-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-[[2-[[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]amino]-2-oxoethyl]disulfanyl]acetamide
SMILESNc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1F)nn2C1CCC(NC(=O)CSSCC(=O)NC2CCC(n3nc(-c4ccc(Oc5c(F)c(F)cc(F)c5F)cc4F)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C50H40F10N12O4S2/c51-29-13-25(75-45-39(57)31(53)15-32(54)40(45)58)9-11-27(29)43-37-47(61)63-19-65-49(37)71(69-43)23-5-1-21(2-6-23)67-35(73)17-77-78-18-36(74)68-22-3-7-24(8-4-22)72-50-38(48(62)64-20-66-50)44(70-72)28-12-10-26(14-30(28)52)76-46-41(59)33(55)16-34(56)42(46)60/h9-16,19-24H,1-8,17-18H2,(H,67,73)(H,68,74)(H2,61,63,65)(H2,62,64,66)
InChIKeyPJHYAJLGIPWHHQ-UHFFFAOYSA-N
MW1127.06 g/mol
LogP10.72
Rot. Bonds15

About N-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-[[2-[[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]amino]-2-oxoethyl]disulfanyl]acetamide

N-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-[[2-[[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]amino]-2-oxoethyl]disulfanyl]acetamide (PubChem CID 118494277) has the molecular formula C50H40F10N12O4S2 and a molecular weight of 1127.06 g/mol. Its IUPAC name is N-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-[[2-[[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]amino]-2-oxoethyl]disulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-[[2-[[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]amino]-2-oxoethyl]disulfanyl]acetamide
PubChem CID118494277
Molecular FormulaC50H40F10N12O4S2
Molecular Weight1127.06 g/mol
Exact Mass1126.26
IUPAC NameN-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-[[2-[[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]amino]-2-oxoethyl]disulfanyl]acetamide
SMILESNc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1F)nn2C1CCC(NC(=O)CSSCC(=O)NC2CCC(n3nc(-c4ccc(Oc5c(F)c(F)cc(F)c5F)cc4F)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C50H40F10N12O4S2/c51-29-13-25(75-45-39(57)31(53)15-32(54)40(45)58)9-11-27(29)43-37-47(61)63-19-65-49(37)71(69-43)23-5-1-21(2-6-23)67-35(73)17-77-78-18-36(74)68-22-3-7-24(8-4-22)72-50-38(48(62)64-20-66-50)44(70-72)28-12-10-26(14-30(28)52)76-46-41(59)33(55)16-34(56)42(46)60/h9-16,19-24H,1-8,17-18H2,(H,67,73)(H,68,74)(H2,61,63,65)(H2,62,64,66)
InChIKeyPJHYAJLGIPWHHQ-UHFFFAOYSA-N
XLogP10.72
TPSA215.90 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.06
LogP ≤ 510.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-[[2-[[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]amino]-2-oxoethyl]disulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-[[2-[[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]amino]-2-oxoethyl]disulfanyl]acetamide?
The IUPAC name of N-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-[[2-[[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]amino]-2-oxoethyl]disulfanyl]acetamide (CID 118494277) is N-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-[[2-[[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]amino]-2-oxoethyl]disulfanyl]acetamide.
What is the SMILES notation for N-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-[[2-[[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]amino]-2-oxoethyl]disulfanyl]acetamide?
The canonical SMILES for N-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-[[2-[[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]amino]-2-oxoethyl]disulfanyl]acetamide is Nc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1F)nn2C1CCC(NC(=O)CSSCC(=O)NC2CCC(n3nc(-c4ccc(Oc5c(F)c(F)cc(F)c5F)cc4F)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of N-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-[[2-[[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]amino]-2-oxoethyl]disulfanyl]acetamide?
The InChIKey is PJHYAJLGIPWHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40F10N12O4S2/c51-29-13-25(75-45-39(57)31(53)15-32(54)40(45)58)9-11-27(29)43-37-47(61)63-19-65-49(37)71(69-43)23-5-1-21(2-6-23)67-35(73)17-77-78-18-36(74)68-22-3-7-24(8-4-22)72-50-38(48(62)64-20-66-50)44(70-72)28-12-10-26(14-30(28)52)76-46-41(59)33(55)16-34(56)42(46)60/h9-16,19-24H,1-8,17-18H2,(H,67,73)(H,68,74)(H2,61,63,65)(H2,62,64,66).
What are the key properties of N-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-[[2-[[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]amino]-2-oxoethyl]disulfanyl]acetamide?
N-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-[[2-[[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]amino]-2-oxoethyl]disulfanyl]acetamide has a molecular weight of 1127.06 g/mol, XLogP of 10.72, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-[[2-[[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]amino]-2-oxoethyl]disulfanyl]acetamide is sourced from PubChem (CID 118494277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).