dimethyl-[2-[2-methyl-5-[2-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]sulfonimidoyl]cyclopropyl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane

C39H46N12O4S2 — CID 137417920

IUPACdimethyl-[2-[2-methyl-5-[2-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-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(-c4cncc5[nH]ccc45)n3)ccc2n1-c1nc(N=S(C)(C)=O)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C39H46N12O4S2/c1-23-21-54-13-11-49(23)36-17-34(43-38(45-36)29-19-40-20-31-27(29)9-10-41-31)48-57(6,53)33-16-28(33)26-7-8-32-30(15-26)42-25(3)51(32)39-44-35(47-56(4,5)52)18-37(46-39)50-12-14-55-22-24(50)2/h7-10,15,17-20,23-24,28,33,41H,11-14,16,21-22H2,1-6H3/t23-,24-,28?,33?,57?/m1/s1
InChIKeyRHNXCFJHCPZDEM-BWVMKAKHSA-N
MW811.01 g/mol
LogP5.55
Rot. Bonds8

About dimethyl-[2-[2-methyl-5-[2-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]sulfonimidoyl]cyclopropyl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane

dimethyl-[2-[2-methyl-5-[2-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-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 137417920) has the molecular formula C39H46N12O4S2 and a molecular weight of 811.01 g/mol. Its IUPAC name is dimethyl-[2-[2-methyl-5-[2-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-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 Namedimethyl-[2-[2-methyl-5-[2-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]sulfonimidoyl]cyclopropyl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane
PubChem CID137417920
Molecular FormulaC39H46N12O4S2
Molecular Weight811.01 g/mol
Exact Mass810.32
IUPAC Namedimethyl-[2-[2-methyl-5-[2-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-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(-c4cncc5[nH]ccc45)n3)ccc2n1-c1nc(N=S(C)(C)=O)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C39H46N12O4S2/c1-23-21-54-13-11-49(23)36-17-34(43-38(45-36)29-19-40-20-31-27(29)9-10-41-31)48-57(6,53)33-16-28(33)26-7-8-32-30(15-26)42-25(3)51(32)39-44-35(47-56(4,5)52)18-37(46-39)50-12-14-55-22-24(50)2/h7-10,15,17-20,23-24,28,33,41H,11-14,16,21-22H2,1-6H3/t23-,24-,28?,33?,57?/m1/s1
InChIKeyRHNXCFJHCPZDEM-BWVMKAKHSA-N
XLogP5.55
TPSA181.86 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.01
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze dimethyl-[2-[2-methyl-5-[2-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-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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Related Compounds

Ceralasertib
CID 121596701
(3R)-3-methyl-4-[1-[(1R)-1-methylsulfonylethyl]-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-c]pyridin-4-yl]morpholine
CID 118720885
4-[4-(3H-benzimidazol-5-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine
CID 24890272
4-{4-[(3R)-3-Methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}-1H-pyrrolo[2,3-c]pyridine
CID 54761648
4-[6-(1-methylsulfonylcyclopropyl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 145980501
(3R)-3-methyl-4-[6-(1-methylsulfonylcyclopropyl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 145981271
(3S)-3-methyl-4-[6-(1-methylsulfonylcyclopropyl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 145986333
4-[6-cyclopropylsulfonyl-2-(1H-indol-3-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
CID 168277284
(3R)-4-[6-cyclopropylsulfonyl-2-(1H-indol-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
CID 168297866
US10544143, Example 304
CID 138686679
US10544143, Example 236
CID 138686753
US10544143, Example 53
CID 138725486

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[2-methyl-5-[2-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-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 dimethyl-[2-[2-methyl-5-[2-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]sulfonimidoyl]cyclopropyl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane (CID 137417920) is dimethyl-[2-[2-methyl-5-[2-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-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 dimethyl-[2-[2-methyl-5-[2-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-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 dimethyl-[2-[2-methyl-5-[2-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-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(-c4cncc5[nH]ccc45)n3)ccc2n1-c1nc(N=S(C)(C)=O)cc(N2CCOC[C@H]2C)n1.
What is the InChIKey of dimethyl-[2-[2-methyl-5-[2-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-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 RHNXCFJHCPZDEM-BWVMKAKHSA-N. The full InChI is InChI=1S/C39H46N12O4S2/c1-23-21-54-13-11-49(23)36-17-34(43-38(45-36)29-19-40-20-31-27(29)9-10-41-31)48-57(6,53)33-16-28(33)26-7-8-32-30(15-26)42-25(3)51(32)39-44-35(47-56(4,5)52)18-37(46-39)50-12-14-55-22-24(50)2/h7-10,15,17-20,23-24,28,33,41H,11-14,16,21-22H2,1-6H3/t23-,24-,28?,33?,57?/m1/s1.
What are the key properties of dimethyl-[2-[2-methyl-5-[2-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]sulfonimidoyl]cyclopropyl]benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane?
dimethyl-[2-[2-methyl-5-[2-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-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 811.01 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[2-methyl-5-[2-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-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 137417920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).