3-[3-[[(3aS,4R,6R,6aR)-4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide

C39H48F3N7O6 — CID 67776729

About 3-[3-[[(3aS,4R,6R,6aR)-4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide

3-[3-[[(3aS,4R,6R,6aR)-4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 67776729) has the molecular formula C39H48F3N7O6 and a molecular weight of 767.85 g/mol. Its IUPAC name is 3-[3-[[(3aS,4R,6R,6aR)-4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-[[(3aS,4R,6R,6aR)-4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide
• PubChem CID: 67776729
• Molecular Formula: C39H48F3N7O6
• Molecular Weight: 767.85 g/mol
• Exact Mass: 767.36
• IUPAC Name: 3-[3-[[(3aS,4R,6R,6aR)-4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide
• SMILES: COc1ccc(CNc2ncnc3c2ccn3[C@@H]2C[C@H](CN(C)C3CC(CCC(=O)Nc4ccc(OC(F)(F)F)cc4N)C3)[C@H]3OC(C)(C)O[C@H]32)c(OC)c1
• InChI: InChI=1S/C39H48F3N7O6/c1-38(2)54-34-24(20-48(3)25-14-22(15-25)6-11-33(50)47-30-10-9-27(17-29(30)43)53-39(40,41)42)16-31(35(34)55-38)49-13-12-28-36(45-21-46-37(28)49)44-19-23-7-8-26(51-4)18-32(23)52-5/h7-10,12-13,17-18,21-22,24-25,31,34-35H,6,11,14-16,19-20,43H2,1-5H3,(H,47,50)(H,44,45,46)/t22?,24-,25?,31-,34-,35+/m1/s1
• InChIKey: AYMLHXDILXNFCV-VAXQBAAFSA-N
• XLogP: 6.75
• TPSA: 147.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.85
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(3aS,4R,6R,6aR)-4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide?

The IUPAC name of 3-[3-[[(3aS,4R,6R,6aR)-4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide (CID 67776729) is 3-[3-[[(3aS,4R,6R,6aR)-4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide.

What is the SMILES notation for 3-[3-[[(3aS,4R,6R,6aR)-4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide?

The canonical SMILES for 3-[3-[[(3aS,4R,6R,6aR)-4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide is COc1ccc(CNc2ncnc3c2ccn3[C@@H]2C[C@H](CN(C)C3CC(CCC(=O)Nc4ccc(OC(F)(F)F)cc4N)C3)[C@H]3OC(C)(C)O[C@H]32)c(OC)c1.

What is the InChIKey of 3-[3-[[(3aS,4R,6R,6aR)-4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide?

The InChIKey is AYMLHXDILXNFCV-VAXQBAAFSA-N. The full InChI is InChI=1S/C39H48F3N7O6/c1-38(2)54-34-24(20-48(3)25-14-22(15-25)6-11-33(50)47-30-10-9-27(17-29(30)43)53-39(40,41)42)16-31(35(34)55-38)49-13-12-28-36(45-21-46-37(28)49)44-19-23-7-8-26(51-4)18-32(23)52-5/h7-10,12-13,17-18,21-22,24-25,31,34-35H,6,11,14-16,19-20,43H2,1-5H3,(H,47,50)(H,44,45,46)/t22?,24-,25?,31-,34-,35+/m1/s1.

What are the key properties of 3-[3-[[(3aS,4R,6R,6aR)-4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide?

3-[3-[[(3aS,4R,6R,6aR)-4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 767.85 g/mol, XLogP of 6.75, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(3aS,4R,6R,6aR)-4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 67776729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).