2-(benzimidazol-1-yl)-N-[(2R)-2-[2-[1-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-5-yl]cyclopropyl]sulfinylpropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine

C42H50N12O4S2 — CID 137417749

IUPAC2-(benzimidazol-1-yl)-N-[(2R)-2-[2-[1-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-5-yl]cyclopropyl]sulfinylpropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine
SMILESCC(CNc1cc(N2CCOC[C@H]2C)nc(-n2cnc3ccccc32)n1)S(=O)C1CC1c1ccc2c(c1)ncn2-c1nc(N=S(C)(=O)C2CC2)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C42H50N12O4S2/c1-26-22-57-15-13-51(26)39-19-37(46-41(48-39)53-24-44-32-7-5-6-8-34(32)53)43-21-28(3)59(55)36-18-31(36)29-9-12-35-33(17-29)45-25-54(35)42-47-38(50-60(4,56)30-10-11-30)20-40(49-42)52-14-16-58-23-27(52)2/h5-9,12,17,19-20,24-28,30-31,36H,10-11,13-16,18,21-23H2,1-4H3,(H,43,46,48)/t26-,27-,28?,31?,36?,59?,60?/m1/s1
InChIKeyKJCWMRYXMLDMQM-NNKMTYNCSA-N
MW851.08 g/mol
LogP5.39
Rot. Bonds12

About 2-(benzimidazol-1-yl)-N-[(2R)-2-[2-[1-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-5-yl]cyclopropyl]sulfinylpropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine

2-(benzimidazol-1-yl)-N-[(2R)-2-[2-[1-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-5-yl]cyclopropyl]sulfinylpropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine (PubChem CID 137417749) has the molecular formula C42H50N12O4S2 and a molecular weight of 851.08 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-N-[(2R)-2-[2-[1-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-5-yl]cyclopropyl]sulfinylpropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-N-[(2R)-2-[2-[1-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-5-yl]cyclopropyl]sulfinylpropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine
PubChem CID137417749
Molecular FormulaC42H50N12O4S2
Molecular Weight851.08 g/mol
Exact Mass850.35
IUPAC Name2-(benzimidazol-1-yl)-N-[(2R)-2-[2-[1-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-5-yl]cyclopropyl]sulfinylpropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine
SMILESCC(CNc1cc(N2CCOC[C@H]2C)nc(-n2cnc3ccccc32)n1)S(=O)C1CC1c1ccc2c(c1)ncn2-c1nc(N=S(C)(=O)C2CC2)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C42H50N12O4S2/c1-26-22-57-15-13-51(26)39-19-37(46-41(48-39)53-24-44-32-7-5-6-8-34(32)53)43-21-28(3)59(55)36-18-31(36)29-9-12-35-33(17-29)45-25-54(35)42-47-38(50-60(4,56)30-10-11-30)20-40(49-42)52-14-16-58-23-27(52)2/h5-9,12,17,19-20,24-28,30-31,36H,10-11,13-16,18,21-23H2,1-4H3,(H,43,46,48)/t26-,27-,28?,31?,36?,59?,60?/m1/s1
InChIKeyKJCWMRYXMLDMQM-NNKMTYNCSA-N
XLogP5.39
TPSA170.67 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.08
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 2-(benzimidazol-1-yl)-N-[(2R)-2-[2-[1-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-5-yl]cyclopropyl]sulfinylpropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

[2-(4,5-dimethylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-[[1-[4-[[dimethyl(oxo)-lambda6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-lambda6-sulfane
CID 137417669
[2-[1-[4-[[dimethyl(oxo)-lambda6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-lambda6-sulfane
CID 137417736
[2-[1-[4-[[dimethyl(oxo)-lambda6-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-lambda6-sulfane
CID 137417983
[5-[[N-[6-[4-[[N-[6-(2-aminobenzimidazol-1-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-2-(fluoromethyl)benzimidazol-1-yl]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-1-[6-[[dimethyl(oxo)-lambda6-sulfanylidene]amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]benzimidazol-2-yl]methanol
CID 139494292
[2-(4,5-dimethylimidazol-1-yl)-2-methyl-4-[(3R)-3-methylmorpholin-4-yl]-1H-pyrimidin-6-yl]imino-[[1-[4-[[dimethyl(oxo)-lambda6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-lambda6-sulfane
CID 142518108
4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,4-thiazinane 1-oxide
CID 143796236
imino-methyl-[1-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-lambda6-sulfane;N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-amine
CID 168458935
4-[4-[[9-ethyl-2-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide
CID 25263872
4-[1-[[9-ethyl-2-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,4-thiazinane 1,1-dioxide
CID 25263997
4-[4-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide
CID 49818750
4-[2-(1H-indol-3-yl)-9-methyl-8-[[4-(1-sulfinylthian-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine
CID 67279880
N-[6-[3-(cyclopropylmethyl)-2-(2-morpholin-4-ylethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-1-methylindol-6-amine
CID 121272305

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-N-[(2R)-2-[2-[1-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-5-yl]cyclopropyl]sulfinylpropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine?
The IUPAC name of 2-(benzimidazol-1-yl)-N-[(2R)-2-[2-[1-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-5-yl]cyclopropyl]sulfinylpropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine (CID 137417749) is 2-(benzimidazol-1-yl)-N-[(2R)-2-[2-[1-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-5-yl]cyclopropyl]sulfinylpropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-(benzimidazol-1-yl)-N-[(2R)-2-[2-[1-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-5-yl]cyclopropyl]sulfinylpropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine?
The canonical SMILES for 2-(benzimidazol-1-yl)-N-[(2R)-2-[2-[1-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-5-yl]cyclopropyl]sulfinylpropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine is CC(CNc1cc(N2CCOC[C@H]2C)nc(-n2cnc3ccccc32)n1)S(=O)C1CC1c1ccc2c(c1)ncn2-c1nc(N=S(C)(=O)C2CC2)cc(N2CCOC[C@H]2C)n1.
What is the InChIKey of 2-(benzimidazol-1-yl)-N-[(2R)-2-[2-[1-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-5-yl]cyclopropyl]sulfinylpropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine?
The InChIKey is KJCWMRYXMLDMQM-NNKMTYNCSA-N. The full InChI is InChI=1S/C42H50N12O4S2/c1-26-22-57-15-13-51(26)39-19-37(46-41(48-39)53-24-44-32-7-5-6-8-34(32)53)43-21-28(3)59(55)36-18-31(36)29-9-12-35-33(17-29)45-25-54(35)42-47-38(50-60(4,56)30-10-11-30)20-40(49-42)52-14-16-58-23-27(52)2/h5-9,12,17,19-20,24-28,30-31,36H,10-11,13-16,18,21-23H2,1-4H3,(H,43,46,48)/t26-,27-,28?,31?,36?,59?,60?/m1/s1.
What are the key properties of 2-(benzimidazol-1-yl)-N-[(2R)-2-[2-[1-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-5-yl]cyclopropyl]sulfinylpropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine?
2-(benzimidazol-1-yl)-N-[(2R)-2-[2-[1-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-5-yl]cyclopropyl]sulfinylpropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine has a molecular weight of 851.08 g/mol, XLogP of 5.39, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-N-[(2R)-2-[2-[1-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-5-yl]cyclopropyl]sulfinylpropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 137417749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).