7-[[(3aR,4R,6R,6aR)-6-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methoxy]-N-tritylquinolin-2-amine

C44H42N6O5 — CID 137479815

About 7-[[(3aR,4R,6R,6aR)-6-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methoxy]-N-tritylquinolin-2-amine

7-[[(3aR,4R,6R,6aR)-6-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methoxy]-N-tritylquinolin-2-amine (PubChem CID 137479815) has the molecular formula C44H42N6O5 and a molecular weight of 734.86 g/mol. Its IUPAC name is 7-[[(3aR,4R,6R,6aR)-6-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methoxy]-N-tritylquinolin-2-amine.

Molecular Properties

• Compound Name: 7-[[(3aR,4R,6R,6aR)-6-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methoxy]-N-tritylquinolin-2-amine
• PubChem CID: 137479815
• Molecular Formula: C44H42N6O5
• Molecular Weight: 734.86 g/mol
• Exact Mass: 734.32
• IUPAC Name: 7-[[(3aR,4R,6R,6aR)-6-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methoxy]-N-tritylquinolin-2-amine
• SMILES: CONc1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3ccc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)nc3c2)[C@@]2(C)OC(C)(C)O[C@@H]12
• InChI: InChI=1S/C44H42N6O5/c1-42(2)54-38-41(50-25-24-34-39(49-51-4)45-28-46-40(34)50)53-36(43(38,3)55-42)27-52-33-22-20-29-21-23-37(47-35(29)26-33)48-44(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-26,28,36,38,41H,27H2,1-4H3,(H,47,48)(H,45,46,49)/t36-,38+,41-,43-/m1/s1
• InChIKey: PCBISTPVONHNEJ-MHGCQDODSA-N
• XLogP: 8.24
• TPSA: 113.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.86
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(3aR,4R,6R,6aR)-6-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methoxy]-N-tritylquinolin-2-amine?

The IUPAC name of 7-[[(3aR,4R,6R,6aR)-6-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methoxy]-N-tritylquinolin-2-amine (CID 137479815) is 7-[[(3aR,4R,6R,6aR)-6-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methoxy]-N-tritylquinolin-2-amine.

What is the SMILES notation for 7-[[(3aR,4R,6R,6aR)-6-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methoxy]-N-tritylquinolin-2-amine?

The canonical SMILES for 7-[[(3aR,4R,6R,6aR)-6-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methoxy]-N-tritylquinolin-2-amine is CONc1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3ccc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)nc3c2)[C@@]2(C)OC(C)(C)O[C@@H]12.

What is the InChIKey of 7-[[(3aR,4R,6R,6aR)-6-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methoxy]-N-tritylquinolin-2-amine?

The InChIKey is PCBISTPVONHNEJ-MHGCQDODSA-N. The full InChI is InChI=1S/C44H42N6O5/c1-42(2)54-38-41(50-25-24-34-39(49-51-4)45-28-46-40(34)50)53-36(43(38,3)55-42)27-52-33-22-20-29-21-23-37(47-35(29)26-33)48-44(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-26,28,36,38,41H,27H2,1-4H3,(H,47,48)(H,45,46,49)/t36-,38+,41-,43-/m1/s1.

What are the key properties of 7-[[(3aR,4R,6R,6aR)-6-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methoxy]-N-tritylquinolin-2-amine?

7-[[(3aR,4R,6R,6aR)-6-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methoxy]-N-tritylquinolin-2-amine has a molecular weight of 734.86 g/mol, XLogP of 8.24, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(3aR,4R,6R,6aR)-6-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methoxy]-N-tritylquinolin-2-amine is sourced from PubChem (CID 137479815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).