1-[(2S)-2-[[6-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone

C22H28N8O2 — CID 165172003

About 1-[(2S)-2-[[6-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone

1-[(2S)-2-[[6-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 165172003) has the molecular formula C22H28N8O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-[(2S)-2-[[6-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[6-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 165172003
• Molecular Formula: C22H28N8O2
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.23
• IUPAC Name: 1-[(2S)-2-[[6-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
• SMILES: COc1nc2c(cc1Nc1ncc3cnn(C[C@@H]4CCCN4C(C)=O)c3n1)CN(C)CC2
• InChI: InChI=1S/C22H28N8O2/c1-14(31)29-7-4-5-17(29)13-30-20-16(11-24-30)10-23-22(27-20)26-19-9-15-12-28(2)8-6-18(15)25-21(19)32-3/h9-11,17H,4-8,12-13H2,1-3H3,(H,23,26,27)/t17-/m0/s1
• InChIKey: GFLMTHBNYWNVLS-KRWDZBQOSA-N
• XLogP: 1.97
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[6-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[(2S)-2-[[6-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone (CID 165172003) is 1-[(2S)-2-[[6-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S)-2-[[6-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-2-[[6-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone is COc1nc2c(cc1Nc1ncc3cnn(C[C@@H]4CCCN4C(C)=O)c3n1)CN(C)CC2.

What is the InChIKey of 1-[(2S)-2-[[6-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone?

The InChIKey is GFLMTHBNYWNVLS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N8O2/c1-14(31)29-7-4-5-17(29)13-30-20-16(11-24-30)10-23-22(27-20)26-19-9-15-12-28(2)8-6-18(15)25-21(19)32-3/h9-11,17H,4-8,12-13H2,1-3H3,(H,23,26,27)/t17-/m0/s1.

What are the key properties of 1-[(2S)-2-[[6-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone?

1-[(2S)-2-[[6-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 436.52 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[6-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 165172003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).