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

C23H26N8O4 — CID 137363632

IUPAC(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4cc[nH]c34)c2)cc(OC)c1OC
InChIInChI=1S/C23H26N8O4/c1-33-16-9-13(10-17(34-2)20(16)35-3)30-11-18(26-12-30)28-22-19-14(6-7-25-19)27-23(29-22)31-8-4-5-15(31)21(24)32/h6-7,9-12,15,25H,4-5,8H2,1-3H3,(H2,24,32)(H,27,28,29)/t15-/m0/s1
InChIKeyFLFZDDFBSCWVKY-HNNXBMFYSA-N
MW478.51 g/mol
LogP2.37
Rot. Bonds8

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

(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 137363632) has the molecular formula C23H26N8O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID137363632
Molecular FormulaC23H26N8O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Name(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4cc[nH]c34)c2)cc(OC)c1OC
InChIInChI=1S/C23H26N8O4/c1-33-16-9-13(10-17(34-2)20(16)35-3)30-11-18(26-12-30)28-22-19-14(6-7-25-19)27-23(29-22)31-8-4-5-15(31)21(24)32/h6-7,9-12,15,25H,4-5,8H2,1-3H3,(H2,24,32)(H,27,28,29)/t15-/m0/s1
InChIKeyFLFZDDFBSCWVKY-HNNXBMFYSA-N
XLogP2.37
TPSA145.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 137363515
(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]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 142498180
(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]-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
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
(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
4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
CID 175001297
2-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-7-(piperazin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 163707431

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (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) is (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4cc[nH]c34)c2)cc(OC)c1OC.
What is the InChIKey of (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is FLFZDDFBSCWVKY-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26N8O4/c1-33-16-9-13(10-17(34-2)20(16)35-3)30-11-18(26-12-30)28-22-19-14(6-7-25-19)27-23(29-22)31-8-4-5-15(31)21(24)32/h6-7,9-12,15,25H,4-5,8H2,1-3H3,(H2,24,32)(H,27,28,29)/t15-/m0/s1.
What are the key properties of (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 478.51 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 137363632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).