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

C22H24N8O4S — CID 142498291

IUPAC(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4scnc34)c2)cc(OC)c1OC
InChIInChI=1S/C22H24N8O4S/c1-32-14-7-12(8-15(33-2)18(14)34-3)29-9-16(24-10-29)26-20-17-21(35-11-25-17)28-22(27-20)30-6-4-5-13(30)19(23)31/h7-11,13H,4-6H2,1-3H3,(H2,23,31)(H,26,27,28)/t13-/m0/s1
InChIKeySZEAUKHMFMYWCI-ZDUSSCGKSA-N
MW496.55 g/mol
LogP2.50
Rot. Bonds8

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

(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-2-carboxamide (PubChem CID 142498291) has the molecular formula C22H24N8O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is (2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-2-carboxamide
PubChem CID142498291
Molecular FormulaC22H24N8O4S
Molecular Weight496.55 g/mol
Exact Mass496.16
IUPAC Name(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4scnc34)c2)cc(OC)c1OC
InChIInChI=1S/C22H24N8O4S/c1-32-14-7-12(8-15(33-2)18(14)34-3)29-9-16(24-10-29)26-20-17-21(35-11-25-17)28-22(27-20)30-6-4-5-13(30)19(23)31/h7-11,13H,4-6H2,1-3H3,(H2,23,31)(H,26,27,28)/t13-/m0/s1
InChIKeySZEAUKHMFMYWCI-ZDUSSCGKSA-N
XLogP2.50
TPSA142.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-2-carboxamide (CID 142498291) is (2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4scnc34)c2)cc(OC)c1OC.
What is the InChIKey of (2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is SZEAUKHMFMYWCI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24N8O4S/c1-32-14-7-12(8-15(33-2)18(14)34-3)29-9-16(24-10-29)26-20-17-21(35-11-25-17)28-22(27-20)30-6-4-5-13(30)19(23)31/h7-11,13H,4-6H2,1-3H3,(H2,23,31)(H,26,27,28)/t13-/m0/s1.
What are the key properties of (2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-2-carboxamide?
(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 496.55 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142498291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).