N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide

C25H33N11O2 — CID 167444234

About N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide

N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide (PubChem CID 167444234) has the molecular formula C25H33N11O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide
• PubChem CID: 167444234
• Molecular Formula: C25H33N11O2
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.28
• IUPAC Name: N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide
• SMILES: COCCn1cc(Nc2ncc3c(Nc4cc(NC(=O)CN5CCC[C@@H]5C)cnc4C)nn(C)c3n2)cn1
• InChI: InChI=1S/C25H33N11O2/c1-16-6-5-7-35(16)15-22(37)29-18-10-21(17(2)26-11-18)31-23-20-13-27-25(32-24(20)34(3)33-23)30-19-12-28-36(14-19)8-9-38-4/h10-14,16H,5-9,15H2,1-4H3,(H,29,37)(H,31,33)(H,27,30,32)/t16-/m0/s1
• InChIKey: XTBMPMIBULVZDZ-INIZCTEOSA-N
• XLogP: 2.82
• TPSA: 139.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide (CID 167444234) is N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide.

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

The canonical SMILES for N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide is COCCn1cc(Nc2ncc3c(Nc4cc(NC(=O)CN5CCC[C@@H]5C)cnc4C)nn(C)c3n2)cn1.

What is the InChIKey of N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide?

The InChIKey is XTBMPMIBULVZDZ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H33N11O2/c1-16-6-5-7-35(16)15-22(37)29-18-10-21(17(2)26-11-18)31-23-20-13-27-25(32-24(20)34(3)33-23)30-19-12-28-36(14-19)8-9-38-4/h10-14,16H,5-9,15H2,1-4H3,(H,29,37)(H,31,33)(H,27,30,32)/t16-/m0/s1.

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

N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide has a molecular weight of 519.61 g/mol, XLogP of 2.82, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide is sourced from PubChem (CID 167444234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).