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

C₄₂H₄₆N₁₂O₈ — CID 155063673

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

2-[(3R)-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-furo[2,3-b]pyridin-6-yl]-3-(hydroxymethyl)morpholin-2-yl]-N-[6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3H-furo[2,3-b]pyridin-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155063673) has the molecular formula C₄₂H₄₆N₁₂O₈ and a molecular weight of 846.91 g/mol. Its IUPAC name is 2-[(3R)-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-furo[2,3-b]pyridin-6-yl]-3-(hydroxymethyl)morpholin-2-yl]-N-[6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3H-furo[2,3-b]pyridin-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(3R)-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-furo[2,3-b]pyridin-6-yl]-3-(hydroxymethyl)morpholin-2-yl]-N-[6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3H-furo[2,3-b]pyridin-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 155063673
• Molecular Formula: C₄₂H₄₆N₁₂O₈
• Molecular Weight: 846.91 g/mol
• Exact Mass: 846.36
• IUPAC Name: 2-[(3R)-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-furo[2,3-b]pyridin-6-yl]-3-(hydroxymethyl)morpholin-2-yl]-N-[6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3H-furo[2,3-b]pyridin-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC1(C)Cc2cc(NC(=O)c3c(C4OCCN(c5nc6c(cc5NC(=O)c5cnn7cccnc57)CC(C)(C)O6)[C@@H]4CO)nn4cccnc34)c(N3CCOC[C@@H]3CO)nc2O1
• InChI: InChI=1S/C42H46N12O8/c1-41(2)17-23-15-27(34(48-39(23)61-41)51-11-13-59-22-25(51)20-55)47-38(58)30-31(50-54-10-6-8-44-36(30)54)32-29(21-56)52(12-14-60-32)35-28(16-24-18-42(3,4)62-40(24)49-35)46-37(57)26-19-45-53-9-5-7-43-33(26)53/h5-10,15-16,19,25,29,32,55-56H,11-14,17-18,20-22H2,1-4H3,(H,46,57)(H,47,58)/t25-,29+,32?/m0/s1
• InChIKey: FZTOGWLCQSWHIG-FZSMOPQQSA-N
• XLogP: 2.63
• TPSA: 228.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.91
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of 2-[(3R)-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-furo[2,3-b]pyridin-6-yl]-3-(hydroxymethyl)morpholin-2-yl]-N-[6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3H-furo[2,3-b]pyridin-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155063673) is 2-[(3R)-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-furo[2,3-b]pyridin-6-yl]-3-(hydroxymethyl)morpholin-2-yl]-N-[6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3H-furo[2,3-b]pyridin-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-[(3R)-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-furo[2,3-b]pyridin-6-yl]-3-(hydroxymethyl)morpholin-2-yl]-N-[6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3H-furo[2,3-b]pyridin-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1(C)Cc2cc(NC(=O)c3c(C4OCCN(c5nc6c(cc5NC(=O)c5cnn7cccnc57)CC(C)(C)O6)[C@@H]4CO)nn4cccnc34)c(N3CCOC[C@@H]3CO)nc2O1.

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

The InChIKey is FZTOGWLCQSWHIG-FZSMOPQQSA-N. The full InChI is InChI=1S/C42H46N12O8/c1-41(2)17-23-15-27(34(48-39(23)61-41)51-11-13-59-22-25(51)20-55)47-38(58)30-31(50-54-10-6-8-44-36(30)54)32-29(21-56)52(12-14-60-32)35-28(16-24-18-42(3,4)62-40(24)49-35)46-37(57)26-19-45-53-9-5-7-43-33(26)53/h5-10,15-16,19,25,29,32,55-56H,11-14,17-18,20-22H2,1-4H3,(H,46,57)(H,47,58)/t25-,29+,32?/m0/s1.

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

2-[(3R)-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-furo[2,3-b]pyridin-6-yl]-3-(hydroxymethyl)morpholin-2-yl]-N-[6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3H-furo[2,3-b]pyridin-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 846.91 g/mol, XLogP of 2.63, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-4-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-furo[2,3-b]pyridin-6-yl]-3-(hydroxymethyl)morpholin-2-yl]-N-[6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3H-furo[2,3-b]pyridin-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155063673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155063673 — identifiers, structure, computed properties (public domain)

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