cyclopropyl-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-[2-methyl-5-[3-[S-methyl-N-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]oxetan-2-yl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]cyclopropyl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane

C63H74N18O7S3 — CID 137417595

IUPACcyclopropyl-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-[2-methyl-5-[3-[S-methyl-N-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]oxetan-2-yl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]cyclopropyl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane
SMILESCc1nc2cc(C3CC3S(C)(=O)=Nc3cc(N4CCOC[C@H]4C)nc(-n4c(C)nc5cc(C6OCC6S(C)(=O)=Nc6cc(N7CCOC[C@H]7C)nc(-n7c(C)nc8ccccc87)n6)ccc54)n3)ccc2n1-c1nc(N=S(C)(=O)C2CC2)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C63H74N18O7S3/c1-36-32-85-23-20-76(36)57-29-54(73-89(7,82)44-16-17-44)67-62(71-57)80-40(5)65-47-26-42(14-18-50(47)80)45-28-52(45)90(8,83)74-55-30-58(77-21-24-86-33-37(77)2)72-63(68-55)81-41(6)66-48-27-43(15-19-51(48)81)60-53(35-88-60)91(9,84)75-56-31-59(78-22-25-87-34-38(78)3)70-61(69-56)79-39(4)64-46-12-10-11-13-49(46)79/h10-15,18-19,26-27,29-31,36-38,44-45,52-53,60H,16-17,20-25,28,32-35H2,1-9H3/t36-,37-,38-,45?,52?,53?,60?,89?,90?,91?/m1/s1
InChIKeyFTBQEZJJRSBZCF-KWSMVUEFSA-N
MW1291.60 g/mol
LogP8.72
Rot. Bonds14

About cyclopropyl-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-[2-methyl-5-[3-[S-methyl-N-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]oxetan-2-yl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]cyclopropyl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane

cyclopropyl-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-[2-methyl-5-[3-[S-methyl-N-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]oxetan-2-yl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]cyclopropyl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane (PubChem CID 137417595) has the molecular formula C63H74N18O7S3 and a molecular weight of 1291.60 g/mol. Its IUPAC name is cyclopropyl-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-[2-methyl-5-[3-[S-methyl-N-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]oxetan-2-yl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]cyclopropyl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane.

Molecular Properties

Compound Namecyclopropyl-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-[2-methyl-5-[3-[S-methyl-N-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]oxetan-2-yl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]cyclopropyl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane
PubChem CID137417595
Molecular FormulaC63H74N18O7S3
Molecular Weight1291.60 g/mol
Exact Mass1290.51
IUPAC Namecyclopropyl-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-[2-methyl-5-[3-[S-methyl-N-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]oxetan-2-yl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]cyclopropyl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane
SMILESCc1nc2cc(C3CC3S(C)(=O)=Nc3cc(N4CCOC[C@H]4C)nc(-n4c(C)nc5cc(C6OCC6S(C)(=O)=Nc6cc(N7CCOC[C@H]7C)nc(-n7c(C)nc8ccccc87)n6)ccc54)n3)ccc2n1-c1nc(N=S(C)(=O)C2CC2)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C63H74N18O7S3/c1-36-32-85-23-20-76(36)57-29-54(73-89(7,82)44-16-17-44)67-62(71-57)80-40(5)65-47-26-42(14-18-50(47)80)45-28-52(45)90(8,83)74-55-30-58(77-21-24-86-33-37(77)2)72-63(68-55)81-41(6)66-48-27-43(15-19-51(48)81)60-53(35-88-60)91(9,84)75-56-31-59(78-22-25-87-34-38(78)3)70-61(69-56)79-39(4)64-46-12-10-11-13-49(46)79/h10-15,18-19,26-27,29-31,36-38,44-45,52-53,60H,16-17,20-25,28,32-35H2,1-9H3/t36-,37-,38-,45?,52?,53?,60?,89?,90?,91?/m1/s1
InChIKeyFTBQEZJJRSBZCF-KWSMVUEFSA-N
XLogP8.72
TPSA265.73 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001291.60
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Analyze cyclopropyl-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-[2-methyl-5-[3-[S-methyl-N-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]oxetan-2-yl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]cyclopropyl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-[2-methyl-5-[3-[S-methyl-N-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]oxetan-2-yl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]cyclopropyl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane?
The IUPAC name of cyclopropyl-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-[2-methyl-5-[3-[S-methyl-N-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]oxetan-2-yl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]cyclopropyl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane (CID 137417595) is cyclopropyl-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-[2-methyl-5-[3-[S-methyl-N-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]oxetan-2-yl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]cyclopropyl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane.
What is the SMILES notation for cyclopropyl-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-[2-methyl-5-[3-[S-methyl-N-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]oxetan-2-yl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]cyclopropyl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane?
The canonical SMILES for cyclopropyl-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-[2-methyl-5-[3-[S-methyl-N-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]oxetan-2-yl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]cyclopropyl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane is Cc1nc2cc(C3CC3S(C)(=O)=Nc3cc(N4CCOC[C@H]4C)nc(-n4c(C)nc5cc(C6OCC6S(C)(=O)=Nc6cc(N7CCOC[C@H]7C)nc(-n7c(C)nc8ccccc87)n6)ccc54)n3)ccc2n1-c1nc(N=S(C)(=O)C2CC2)cc(N2CCOC[C@H]2C)n1.
What is the InChIKey of cyclopropyl-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-[2-methyl-5-[3-[S-methyl-N-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]oxetan-2-yl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]cyclopropyl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane?
The InChIKey is FTBQEZJJRSBZCF-KWSMVUEFSA-N. The full InChI is InChI=1S/C63H74N18O7S3/c1-36-32-85-23-20-76(36)57-29-54(73-89(7,82)44-16-17-44)67-62(71-57)80-40(5)65-47-26-42(14-18-50(47)80)45-28-52(45)90(8,83)74-55-30-58(77-21-24-86-33-37(77)2)72-63(68-55)81-41(6)66-48-27-43(15-19-51(48)81)60-53(35-88-60)91(9,84)75-56-31-59(78-22-25-87-34-38(78)3)70-61(69-56)79-39(4)64-46-12-10-11-13-49(46)79/h10-15,18-19,26-27,29-31,36-38,44-45,52-53,60H,16-17,20-25,28,32-35H2,1-9H3/t36-,37-,38-,45?,52?,53?,60?,89?,90?,91?/m1/s1.
What are the key properties of cyclopropyl-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-[2-methyl-5-[3-[S-methyl-N-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]oxetan-2-yl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]cyclopropyl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane?
cyclopropyl-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-[2-methyl-5-[3-[S-methyl-N-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]oxetan-2-yl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]cyclopropyl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane has a molecular weight of 1291.60 g/mol, XLogP of 8.72, 14 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-[2-methyl-5-[3-[S-methyl-N-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]oxetan-2-yl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]sulfonimidoyl]cyclopropyl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane is sourced from PubChem (CID 137417595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).