(2S)-1-[4-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

C30H32N8O4S — CID 167559846

IUPAC(2S)-1-[4-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4ccn(S(=O)(=O)c5ccc(C)cc5)c34)c2)cc(C)c1C
InChIInChI=1S/C30H32N8O4S/c1-18-7-9-22(10-8-18)43(40,41)38-13-11-23-27(38)29(35-30(33-23)37-12-5-6-24(37)28(31)39)34-26-16-36(17-32-26)21-14-19(2)20(3)25(15-21)42-4/h7-11,13-17,24H,5-6,12H2,1-4H3,(H2,31,39)(H,33,34,35)/t24-/m0/s1
InChIKeyYQNADUXVERFXBA-DEOSSOPVSA-N
MW600.71 g/mol
LogP3.99
Rot. Bonds8

About (2S)-1-[4-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[4-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 167559846) has the molecular formula C30H32N8O4S and a molecular weight of 600.71 g/mol. Its IUPAC name is (2S)-1-[4-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID167559846
Molecular FormulaC30H32N8O4S
Molecular Weight600.71 g/mol
Exact Mass600.23
IUPAC Name(2S)-1-[4-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4ccn(S(=O)(=O)c5ccc(C)cc5)c34)c2)cc(C)c1C
InChIInChI=1S/C30H32N8O4S/c1-18-7-9-22(10-8-18)43(40,41)38-13-11-23-27(38)29(35-30(33-23)37-12-5-6-24(37)28(31)39)34-26-16-36(17-32-26)21-14-19(2)20(3)25(15-21)42-4/h7-11,13-17,24H,5-6,12H2,1-4H3,(H2,31,39)(H,33,34,35)/t24-/m0/s1
InChIKeyYQNADUXVERFXBA-DEOSSOPVSA-N
XLogP3.99
TPSA150.26 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2S)-1-[4-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[5-(4-methylphenyl)sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 154040412
(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 142498497
(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 137363632
(2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide
CID 142498651
(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 142498180
(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 142498252
(2S)-1-[5-cyano-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 142498129
(2S)-1-[6-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 142498580
(2R)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide
CID 137363409
[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 167622259
[1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
CID 137363638
tert-butyl 4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate
CID 142498131

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 167559846) is (2S)-1-[4-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4ccn(S(=O)(=O)c5ccc(C)cc5)c34)c2)cc(C)c1C.
What is the InChIKey of (2S)-1-[4-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is YQNADUXVERFXBA-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H32N8O4S/c1-18-7-9-22(10-8-18)43(40,41)38-13-11-23-27(38)29(35-30(33-23)37-12-5-6-24(37)28(31)39)34-26-16-36(17-32-26)21-14-19(2)20(3)25(15-21)42-4/h7-11,13-17,24H,5-6,12H2,1-4H3,(H2,31,39)(H,33,34,35)/t24-/m0/s1.
What are the key properties of (2S)-1-[4-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[4-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 600.71 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167559846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).