N-[(2R)-2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-furo[2,3-b]pyridin-5-yl]-2-[4-[(2S)-2-(hydroxymethyl)-2-methyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-furo[2,3-b]pyridin-6-yl]morpholin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C₄₀H₄₂N₁₂O₈ — CID 155063820

About N-[(2R)-2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-furo[2,3-b]pyridin-5-yl]-2-[4-[(2S)-2-(hydroxymethyl)-2-methyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-furo[2,3-b]pyridin-6-yl]morpholin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(2R)-2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-furo[2,3-b]pyridin-5-yl]-2-[4-[(2S)-2-(hydroxymethyl)-2-methyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-furo[2,3-b]pyridin-6-yl]morpholin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155063820) has the molecular formula C₄₀H₄₂N₁₂O₈ and a molecular weight of 818.85 g/mol. Its IUPAC name is N-[(2R)-2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-furo[2,3-b]pyridin-5-yl]-2-[4-[(2S)-2-(hydroxymethyl)-2-methyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-furo[2,3-b]pyridin-6-yl]morpholin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-furo[2,3-b]pyridin-5-yl]-2-[4-[(2S)-2-(hydroxymethyl)-2-methyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-furo[2,3-b]pyridin-6-yl]morpholin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 155063820
• Molecular Formula: C₄₀H₄₂N₁₂O₈
• Molecular Weight: 818.85 g/mol
• Exact Mass: 818.32
• IUPAC Name: N-[(2R)-2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-furo[2,3-b]pyridin-5-yl]-2-[4-[(2S)-2-(hydroxymethyl)-2-methyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-furo[2,3-b]pyridin-6-yl]morpholin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOC(c4nn5cccnc5c4C(=O)Nc4cc5c(nc4N4CCOCC4)O[C@@](C)(CO)C5)C3)nc2O1
• InChI: InChI=1S/C40H42N12O8/c1-39(21-53)17-23-15-26(32(46-37(23)59-39)49-9-12-57-13-10-49)45-36(56)29-30(48-52-8-4-6-42-34(29)52)28-20-50(11-14-58-28)33-27(16-24-18-40(2,22-54)60-38(24)47-33)44-35(55)25-19-43-51-7-3-5-41-31(25)51/h3-8,15-16,19,28,53-54H,9-14,17-18,20-22H2,1-2H3,(H,44,55)(H,45,56)/t28?,39-,40+/m1/s1
• InChIKey: VBQDPUZDPWMLNL-FKZXHRNRSA-N
• XLogP: 1.85
• TPSA: 228.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.85
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-furo[2,3-b]pyridin-5-yl]-2-[4-[(2S)-2-(hydroxymethyl)-2-methyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-furo[2,3-b]pyridin-6-yl]morpholin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[(2R)-2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-furo[2,3-b]pyridin-5-yl]-2-[4-[(2S)-2-(hydroxymethyl)-2-methyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-furo[2,3-b]pyridin-6-yl]morpholin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155063820) is N-[(2R)-2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-furo[2,3-b]pyridin-5-yl]-2-[4-[(2S)-2-(hydroxymethyl)-2-methyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-furo[2,3-b]pyridin-6-yl]morpholin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[(2R)-2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-furo[2,3-b]pyridin-5-yl]-2-[4-[(2S)-2-(hydroxymethyl)-2-methyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-furo[2,3-b]pyridin-6-yl]morpholin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[(2R)-2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-furo[2,3-b]pyridin-5-yl]-2-[4-[(2S)-2-(hydroxymethyl)-2-methyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-furo[2,3-b]pyridin-6-yl]morpholin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOC(c4nn5cccnc5c4C(=O)Nc4cc5c(nc4N4CCOCC4)O[C@@](C)(CO)C5)C3)nc2O1.

What is the InChIKey of N-[(2R)-2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-furo[2,3-b]pyridin-5-yl]-2-[4-[(2S)-2-(hydroxymethyl)-2-methyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-furo[2,3-b]pyridin-6-yl]morpholin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is VBQDPUZDPWMLNL-FKZXHRNRSA-N. The full InChI is InChI=1S/C40H42N12O8/c1-39(21-53)17-23-15-26(32(46-37(23)59-39)49-9-12-57-13-10-49)45-36(56)29-30(48-52-8-4-6-42-34(29)52)28-20-50(11-14-58-28)33-27(16-24-18-40(2,22-54)60-38(24)47-33)44-35(55)25-19-43-51-7-3-5-41-31(25)51/h3-8,15-16,19,28,53-54H,9-14,17-18,20-22H2,1-2H3,(H,44,55)(H,45,56)/t28?,39-,40+/m1/s1.

What are the key properties of N-[(2R)-2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-furo[2,3-b]pyridin-5-yl]-2-[4-[(2S)-2-(hydroxymethyl)-2-methyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-furo[2,3-b]pyridin-6-yl]morpholin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[(2R)-2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-furo[2,3-b]pyridin-5-yl]-2-[4-[(2S)-2-(hydroxymethyl)-2-methyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-furo[2,3-b]pyridin-6-yl]morpholin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 818.85 g/mol, XLogP of 1.85, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3H-furo[2,3-b]pyridin-5-yl]-2-[4-[(2S)-2-(hydroxymethyl)-2-methyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-furo[2,3-b]pyridin-6-yl]morpholin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155063820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155063820 — identifiers, structure, computed properties (public domain)

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