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

C23H25N7O5 — CID 137363515

IUPAC(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4ccoc34)c2)cc(OC)c1OC
InChIInChI=1S/C23H25N7O5/c1-32-16-9-13(10-17(33-2)20(16)34-3)29-11-18(25-12-29)27-22-19-14(6-8-35-19)26-23(28-22)30-7-4-5-15(30)21(24)31/h6,8-12,15H,4-5,7H2,1-3H3,(H2,24,31)(H,26,27,28)/t15-/m0/s1
InChIKeyNBAWYUWGNQTARU-HNNXBMFYSA-N
MW479.50 g/mol
LogP2.63
Rot. Bonds8

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

(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 137363515) has the molecular formula C23H25N7O5 and a molecular weight of 479.50 g/mol. Its IUPAC name is (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[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]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID137363515
Molecular FormulaC23H25N7O5
Molecular Weight479.50 g/mol
Exact Mass479.19
IUPAC Name(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4ccoc34)c2)cc(OC)c1OC
InChIInChI=1S/C23H25N7O5/c1-32-16-9-13(10-17(33-2)20(16)34-3)29-11-18(25-12-29)27-22-19-14(6-8-35-19)26-23(28-22)30-7-4-5-15(30)21(24)31/h6,8-12,15H,4-5,7H2,1-3H3,(H2,24,31)(H,26,27,28)/t15-/m0/s1
InChIKeyNBAWYUWGNQTARU-HNNXBMFYSA-N
XLogP2.63
TPSA142.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

(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-[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
(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
(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-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 137363576
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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[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]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 137363515) is (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[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]furo[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]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4ccoc34)c2)cc(OC)c1OC.
What is the InChIKey of (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is NBAWYUWGNQTARU-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25N7O5/c1-32-16-9-13(10-17(33-2)20(16)34-3)29-11-18(25-12-29)27-22-19-14(6-8-35-19)26-23(28-22)30-7-4-5-15(30)21(24)31/h6,8-12,15H,4-5,7H2,1-3H3,(H2,24,31)(H,26,27,28)/t15-/m0/s1.
What are the key properties of (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 479.50 g/mol, XLogP of 2.63, 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-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 137363515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).