(2S)-1-[1,3-dimethyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide

C24H29N9O4 — CID 142498114

About (2S)-1-[1,3-dimethyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide

(2S)-1-[1,3-dimethyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide (PubChem CID 142498114) has the molecular formula C24H29N9O4 and a molecular weight of 507.56 g/mol. Its IUPAC name is (2S)-1-[1,3-dimethyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[1,3-dimethyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide
• PubChem CID: 142498114
• Molecular Formula: C24H29N9O4
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.23
• IUPAC Name: (2S)-1-[1,3-dimethyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4c3c(C)nn4C)c2)cc(OC)c1OC
• InChI: InChI=1S/C24H29N9O4/c1-13-19-22(28-24(29-23(19)31(2)30-13)33-8-6-7-15(33)21(25)34)27-18-11-32(12-26-18)14-9-16(35-3)20(37-5)17(10-14)36-4/h9-12,15H,6-8H2,1-5H3,(H2,25,34)(H,27,28,29)/t15-/m0/s1
• InChIKey: NRWSBNJVXIMCPG-HNNXBMFYSA-N
• XLogP: 2.08
• TPSA: 147.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1,3-dimethyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[1,3-dimethyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide (CID 142498114) is (2S)-1-[1,3-dimethyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[1,3-dimethyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[1,3-dimethyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4c3c(C)nn4C)c2)cc(OC)c1OC.

What is the InChIKey of (2S)-1-[1,3-dimethyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide?

The InChIKey is NRWSBNJVXIMCPG-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H29N9O4/c1-13-19-22(28-24(29-23(19)31(2)30-13)33-8-6-7-15(33)21(25)34)27-18-11-32(12-26-18)14-9-16(35-3)20(37-5)17(10-14)36-4/h9-12,15H,6-8H2,1-5H3,(H2,25,34)(H,27,28,29)/t15-/m0/s1.

What are the key properties of (2S)-1-[1,3-dimethyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide?

(2S)-1-[1,3-dimethyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 507.56 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[1,3-dimethyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142498114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).