[2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-(2-methylbenzimidazol-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

C61H71FN18O6S3 — CID 137417983

IUPAC[2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-(2-methylbenzimidazol-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
SMILESCc1nc2ccccc2n1-c1nc(N=S(C)(=O)C2CC2c2ccc3c(c2)nc(C)n3-c2nc(N=S(C)(=O)C3CC3c3cc(F)c4c(c3)nc(C)n4-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)cc(N3CCOC[C@H]3C)n2)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C61H71FN18O6S3/c1-34-31-84-20-17-75(34)55-28-52(72-87(7,8)81)66-61(71-55)80-39(6)65-47-25-41(23-44(62)58(47)80)43-27-51(43)89(10,83)74-54-30-57(77-19-22-86-33-36(77)3)70-60(68-54)79-38(5)64-46-24-40(15-16-49(46)79)42-26-50(42)88(9,82)73-53-29-56(76-18-21-85-32-35(76)2)69-59(67-53)78-37(4)63-45-13-11-12-14-48(45)78/h11-16,23-25,28-30,34-36,42-43,50-51H,17-22,26-27,31-33H2,1-10H3/t34-,35-,36-,42?,43?,50?,51?,88?,89?/m1/s1
InChIKeyKMJPVNVZDUPUPV-JQKVFPHASA-N
MW1267.56 g/mol
LogP8.74
Rot. Bonds13

About [2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-(2-methylbenzimidazol-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

[2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-(2-methylbenzimidazol-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 137417983) has the molecular formula C61H71FN18O6S3 and a molecular weight of 1267.56 g/mol. Its IUPAC name is [2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-(2-methylbenzimidazol-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 Name[2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-(2-methylbenzimidazol-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 CID137417983
Molecular FormulaC61H71FN18O6S3
Molecular Weight1267.56 g/mol
Exact Mass1266.50
IUPAC Name[2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-(2-methylbenzimidazol-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
SMILESCc1nc2ccccc2n1-c1nc(N=S(C)(=O)C2CC2c2ccc3c(c2)nc(C)n3-c2nc(N=S(C)(=O)C3CC3c3cc(F)c4c(c3)nc(C)n4-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)cc(N3CCOC[C@H]3C)n2)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C61H71FN18O6S3/c1-34-31-84-20-17-75(34)55-28-52(72-87(7,8)81)66-61(71-55)80-39(6)65-47-25-41(23-44(62)58(47)80)43-27-51(43)89(10,83)74-54-30-57(77-19-22-86-33-36(77)3)70-60(68-54)79-38(5)64-46-24-40(15-16-49(46)79)42-26-50(42)88(9,82)73-53-29-56(76-18-21-85-32-35(76)2)69-59(67-53)78-37(4)63-45-13-11-12-14-48(45)78/h11-16,23-25,28-30,34-36,42-43,50-51H,17-22,26-27,31-33H2,1-10H3/t34-,35-,36-,42?,43?,50?,51?,88?,89?/m1/s1
InChIKeyKMJPVNVZDUPUPV-JQKVFPHASA-N
XLogP8.74
TPSA256.50 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds13
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.56
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze [2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-(2-methylbenzimidazol-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 [2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-(2-methylbenzimidazol-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 [2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-(2-methylbenzimidazol-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 137417983) is [2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-(2-methylbenzimidazol-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 [2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-(2-methylbenzimidazol-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 [2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-(2-methylbenzimidazol-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 Cc1nc2ccccc2n1-c1nc(N=S(C)(=O)C2CC2c2ccc3c(c2)nc(C)n3-c2nc(N=S(C)(=O)C3CC3c3cc(F)c4c(c3)nc(C)n4-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)cc(N3CCOC[C@H]3C)n2)cc(N2CCOC[C@H]2C)n1.
What is the InChIKey of [2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-(2-methylbenzimidazol-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 KMJPVNVZDUPUPV-JQKVFPHASA-N. The full InChI is InChI=1S/C61H71FN18O6S3/c1-34-31-84-20-17-75(34)55-28-52(72-87(7,8)81)66-61(71-55)80-39(6)65-47-25-41(23-44(62)58(47)80)43-27-51(43)89(10,83)74-54-30-57(77-19-22-86-33-36(77)3)70-60(68-54)79-38(5)64-46-24-40(15-16-49(46)79)42-26-50(42)88(9,82)73-53-29-56(76-18-21-85-32-35(76)2)69-59(67-53)78-37(4)63-45-13-11-12-14-48(45)78/h11-16,23-25,28-30,34-36,42-43,50-51H,17-22,26-27,31-33H2,1-10H3/t34-,35-,36-,42?,43?,50?,51?,88?,89?/m1/s1.
What are the key properties of [2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-(2-methylbenzimidazol-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?
[2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-(2-methylbenzimidazol-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 1267.56 g/mol, XLogP of 8.74, 13 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-[2-methyl-5-[2-[S-methyl-N-[2-(2-methylbenzimidazol-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 137417983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).