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

C28H35N9O5 — CID 142498006

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

(2S)-1-[3-methyl-1-(oxan-2-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide (PubChem CID 142498006) has the molecular formula C28H35N9O5 and a molecular weight of 577.65 g/mol. Its IUPAC name is (2S)-1-[3-methyl-1-(oxan-2-yl)-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-[3-methyl-1-(oxan-2-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide
• PubChem CID: 142498006
• Molecular Formula: C28H35N9O5
• Molecular Weight: 577.65 g/mol
• Exact Mass: 577.28
• IUPAC Name: (2S)-1-[3-methyl-1-(oxan-2-yl)-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)nn4C3CCCCO3)c2)cc(OC)c1OC
• InChI: InChI=1S/C28H35N9O5/c1-16-23-26(31-21-14-35(15-30-21)17-12-19(39-2)24(41-4)20(13-17)40-3)32-28(36-10-7-8-18(36)25(29)38)33-27(23)37(34-16)22-9-5-6-11-42-22/h12-15,18,22H,5-11H2,1-4H3,(H2,29,38)(H,31,32,33)/t18-,22?/m0/s1
• InChIKey: BZDAEMCREOATSZ-HXBUSHRASA-N
• XLogP: 3.24
• TPSA: 156.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-methyl-1-(oxan-2-yl)-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-[3-methyl-1-(oxan-2-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide (CID 142498006) is (2S)-1-[3-methyl-1-(oxan-2-yl)-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-[3-methyl-1-(oxan-2-yl)-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-[3-methyl-1-(oxan-2-yl)-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)nn4C3CCCCO3)c2)cc(OC)c1OC.

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

The InChIKey is BZDAEMCREOATSZ-HXBUSHRASA-N. The full InChI is InChI=1S/C28H35N9O5/c1-16-23-26(31-21-14-35(15-30-21)17-12-19(39-2)24(41-4)20(13-17)40-3)32-28(36-10-7-8-18(36)25(29)38)33-27(23)37(34-16)22-9-5-6-11-42-22/h12-15,18,22H,5-11H2,1-4H3,(H2,29,38)(H,31,32,33)/t18-,22?/m0/s1.

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

(2S)-1-[3-methyl-1-(oxan-2-yl)-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 577.65 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-methyl-1-(oxan-2-yl)-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 142498006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).