2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-pyridinyl]acetamide

C23H29N11O2 — CID 167444130

About 2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-pyridinyl]acetamide

2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-pyridinyl]acetamide (PubChem CID 167444130) has the molecular formula C23H29N11O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is 2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-pyridinyl]acetamide
• PubChem CID: 167444130
• Molecular Formula: C23H29N11O2
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.25
• IUPAC Name: 2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-pyridinyl]acetamide
• SMILES: CO[C@H]1CCN(CC(=O)Nc2cnc(C)c(Nc3nn(C)c4nc(Nc5cnn(C)c5)ncc34)c2)C1
• InChI: InChI=1S/C23H29N11O2/c1-14-19(7-15(8-24-14)27-20(35)13-34-6-5-17(12-34)36-4)29-21-18-10-25-23(30-22(18)33(3)31-21)28-16-9-26-32(2)11-16/h7-11,17H,5-6,12-13H2,1-4H3,(H,27,35)(H,29,31)(H,25,28,30)/t17-/m0/s1
• InChIKey: JRUAIQGVXVTCOQ-KRWDZBQOSA-N
• XLogP: 1.95
• TPSA: 139.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-pyridinyl]acetamide?

The IUPAC name of 2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-pyridinyl]acetamide (CID 167444130) is 2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-pyridinyl]acetamide.

What is the SMILES notation for 2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-pyridinyl]acetamide?

The canonical SMILES for 2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-pyridinyl]acetamide is CO[C@H]1CCN(CC(=O)Nc2cnc(C)c(Nc3nn(C)c4nc(Nc5cnn(C)c5)ncc34)c2)C1.

What is the InChIKey of 2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-pyridinyl]acetamide?

The InChIKey is JRUAIQGVXVTCOQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N11O2/c1-14-19(7-15(8-24-14)27-20(35)13-34-6-5-17(12-34)36-4)29-21-18-10-25-23(30-22(18)33(3)31-21)28-16-9-26-32(2)11-16/h7-11,17H,5-6,12-13H2,1-4H3,(H,27,35)(H,29,31)(H,25,28,30)/t17-/m0/s1.

What are the key properties of 2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-pyridinyl]acetamide?

2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-pyridinyl]acetamide has a molecular weight of 491.56 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-pyridinyl]acetamide is sourced from PubChem (CID 167444130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).