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

C23H27N9O4 — CID 142498642

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

(2S)-1-[3-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide (PubChem CID 142498642) has the molecular formula C23H27N9O4 and a molecular weight of 493.53 g/mol. Its IUPAC name is (2S)-1-[3-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[3-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide
• PubChem CID: 142498642
• Molecular Formula: C23H27N9O4
• Molecular Weight: 493.53 g/mol
• Exact Mass: 493.22
• IUPAC Name: (2S)-1-[3-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4n[nH]c(C)c34)c2)cc(OC)c1OC
• InChI: InChI=1S/C23H27N9O4/c1-12-18-21(27-23(28-22(18)30-29-12)32-7-5-6-14(32)20(24)33)26-17-10-31(11-25-17)13-8-15(34-2)19(36-4)16(9-13)35-3/h8-11,14H,5-7H2,1-4H3,(H2,24,33)(H2,26,27,28,29,30)/t14-/m0/s1
• InChIKey: UKRDRUBTNDISGT-AWEZNQCLSA-N
• XLogP: 2.07
• TPSA: 158.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.53
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[3-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide (CID 142498642) is (2S)-1-[3-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[3-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4n[nH]c(C)c34)c2)cc(OC)c1OC.

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

The InChIKey is UKRDRUBTNDISGT-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H27N9O4/c1-12-18-21(27-23(28-22(18)30-29-12)32-7-5-6-14(32)20(24)33)26-17-10-31(11-25-17)13-8-15(34-2)19(36-4)16(9-13)35-3/h8-11,14H,5-7H2,1-4H3,(H2,24,33)(H2,26,27,28,29,30)/t14-/m0/s1.

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

(2S)-1-[3-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 493.53 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142498642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).