7-[[(3aR,4R,6R)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-tritylquinolin-2-amine

C43H39N5O4 — CID 140961311

About 7-[[(3aR,4R,6R)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-tritylquinolin-2-amine

7-[[(3aR,4R,6R)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-tritylquinolin-2-amine (PubChem CID 140961311) has the molecular formula C43H39N5O4 and a molecular weight of 689.82 g/mol. Its IUPAC name is 7-[[(3aR,4R,6R)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-tritylquinolin-2-amine.

Molecular Properties

• Compound Name: 7-[[(3aR,4R,6R)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-tritylquinolin-2-amine
• PubChem CID: 140961311
• Molecular Formula: C43H39N5O4
• Molecular Weight: 689.82 g/mol
• Exact Mass: 689.30
• IUPAC Name: 7-[[(3aR,4R,6R)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-tritylquinolin-2-amine
• SMILES: Cc1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3ccc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)nc3c2)C2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C43H39N5O4/c1-28-34-23-24-48(40(34)45-27-44-28)41-39-38(51-42(2,3)52-39)36(50-41)26-49-33-21-19-29-20-22-37(46-35(29)25-33)47-43(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-25,27,36,38-39,41H,26H2,1-3H3,(H,46,47)/t36-,38?,39-,41-/m1/s1
• InChIKey: AHXDNEGFJAWCPQ-ARDVWVMYSA-N
• XLogP: 8.19
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.82
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[(3aR,4R,6R)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-tritylquinolin-2-amine?

The IUPAC name of 7-[[(3aR,4R,6R)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-tritylquinolin-2-amine (CID 140961311) is 7-[[(3aR,4R,6R)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-tritylquinolin-2-amine.

What is the SMILES notation for 7-[[(3aR,4R,6R)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-tritylquinolin-2-amine?

The canonical SMILES for 7-[[(3aR,4R,6R)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-tritylquinolin-2-amine is Cc1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3ccc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)nc3c2)C2OC(C)(C)O[C@H]21.

What is the InChIKey of 7-[[(3aR,4R,6R)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-tritylquinolin-2-amine?

The InChIKey is AHXDNEGFJAWCPQ-ARDVWVMYSA-N. The full InChI is InChI=1S/C43H39N5O4/c1-28-34-23-24-48(40(34)45-27-44-28)41-39-38(51-42(2,3)52-39)36(50-41)26-49-33-21-19-29-20-22-37(46-35(29)25-33)47-43(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-25,27,36,38-39,41H,26H2,1-3H3,(H,46,47)/t36-,38?,39-,41-/m1/s1.

What are the key properties of 7-[[(3aR,4R,6R)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-tritylquinolin-2-amine?

7-[[(3aR,4R,6R)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-tritylquinolin-2-amine has a molecular weight of 689.82 g/mol, XLogP of 8.19, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(3aR,4R,6R)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-tritylquinolin-2-amine is sourced from PubChem (CID 140961311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).