(2S)-1-[7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

C30H32N8O6S — CID 154629994

IUPAC(2S)-1-[7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4c3ccn4S(=O)(=O)c3ccc(C)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C30H32N8O6S/c1-18-7-9-20(10-8-18)45(40,41)38-13-11-21-28(34-30(35-29(21)38)37-12-5-6-22(37)27(31)39)33-25-16-36(17-32-25)19-14-23(42-2)26(44-4)24(15-19)43-3/h7-11,13-17,22H,5-6,12H2,1-4H3,(H2,31,39)(H,33,34,35)/t22-/m0/s1
InChIKeyJCIPLGUUFMHBFA-QFIPXVFZSA-N
MW632.70 g/mol
LogP3.39
Rot. Bonds10

About (2S)-1-[7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 154629994) has the molecular formula C30H32N8O6S and a molecular weight of 632.70 g/mol. Its IUPAC name is (2S)-1-[7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID154629994
Molecular FormulaC30H32N8O6S
Molecular Weight632.70 g/mol
Exact Mass632.22
IUPAC Name(2S)-1-[7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4c3ccn4S(=O)(=O)c3ccc(C)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C30H32N8O6S/c1-18-7-9-20(10-8-18)45(40,41)38-13-11-21-28(34-30(35-29(21)38)37-12-5-6-22(37)27(31)39)33-25-16-36(17-32-25)19-14-23(42-2)26(44-4)24(15-19)43-3/h7-11,13-17,22H,5-6,12H2,1-4H3,(H2,31,39)(H,33,34,35)/t22-/m0/s1
InChIKeyJCIPLGUUFMHBFA-QFIPXVFZSA-N
XLogP3.39
TPSA168.72 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.70
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze (2S)-1-[7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 154629994) is (2S)-1-[7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4c3ccn4S(=O)(=O)c3ccc(C)cc3)c2)cc(OC)c1OC.
What is the InChIKey of (2S)-1-[7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is JCIPLGUUFMHBFA-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H32N8O6S/c1-18-7-9-20(10-8-18)45(40,41)38-13-11-21-28(34-30(35-29(21)38)37-12-5-6-22(37)27(31)39)33-25-16-36(17-32-25)19-14-23(42-2)26(44-4)24(15-19)43-3/h7-11,13-17,22H,5-6,12H2,1-4H3,(H2,31,39)(H,33,34,35)/t22-/m0/s1.
What are the key properties of (2S)-1-[7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 632.70 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 154629994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).