tert-butyl N-[3-[[(3aS,4R,6R,6aR)-4-[4-[(4-methoxyphenyl)methyl-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]propyl]-N-(2-phenylethyl)carbamate

C40H54N6O5 — CID 176778118

About tert-butyl N-[3-[[(3aS,4R,6R,6aR)-4-[4-[(4-methoxyphenyl)methyl-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]propyl]-N-(2-phenylethyl)carbamate

tert-butyl N-[3-[[(3aS,4R,6R,6aR)-4-[4-[(4-methoxyphenyl)methyl-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]propyl]-N-(2-phenylethyl)carbamate (PubChem CID 176778118) has the molecular formula C40H54N6O5 and a molecular weight of 698.91 g/mol. Its IUPAC name is tert-butyl N-[3-[[(3aS,4R,6R,6aR)-4-[4-[(4-methoxyphenyl)methyl-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]propyl]-N-(2-phenylethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(3aS,4R,6R,6aR)-4-[4-[(4-methoxyphenyl)methyl-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]propyl]-N-(2-phenylethyl)carbamate
• PubChem CID: 176778118
• Molecular Formula: C40H54N6O5
• Molecular Weight: 698.91 g/mol
• Exact Mass: 698.42
• IUPAC Name: tert-butyl N-[3-[[(3aS,4R,6R,6aR)-4-[4-[(4-methoxyphenyl)methyl-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]propyl]-N-(2-phenylethyl)carbamate
• SMILES: COc1ccc(CN(C)c2ncnc3c2ccn3[C@@H]2C[C@H](CNCCCN(CCc3ccccc3)C(=O)OC(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)cc1
• InChI: InChI=1S/C40H54N6O5/c1-39(2,3)51-38(47)45(22-18-28-12-9-8-10-13-28)21-11-20-41-25-30-24-33(35-34(30)49-40(4,5)50-35)46-23-19-32-36(42-27-43-37(32)46)44(6)26-29-14-16-31(48-7)17-15-29/h8-10,12-17,19,23,27,30,33-35,41H,11,18,20-22,24-26H2,1-7H3/t30-,33-,34-,35+/m1/s1
• InChIKey: IYEGOJVWSCHQAV-QZPVEUDVSA-N
• XLogP: 6.62
• TPSA: 103.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.91
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(3aS,4R,6R,6aR)-4-[4-[(4-methoxyphenyl)methyl-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]propyl]-N-(2-phenylethyl)carbamate?

The IUPAC name of tert-butyl N-[3-[[(3aS,4R,6R,6aR)-4-[4-[(4-methoxyphenyl)methyl-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]propyl]-N-(2-phenylethyl)carbamate (CID 176778118) is tert-butyl N-[3-[[(3aS,4R,6R,6aR)-4-[4-[(4-methoxyphenyl)methyl-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]propyl]-N-(2-phenylethyl)carbamate.

What is the SMILES notation for tert-butyl N-[3-[[(3aS,4R,6R,6aR)-4-[4-[(4-methoxyphenyl)methyl-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]propyl]-N-(2-phenylethyl)carbamate?

The canonical SMILES for tert-butyl N-[3-[[(3aS,4R,6R,6aR)-4-[4-[(4-methoxyphenyl)methyl-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]propyl]-N-(2-phenylethyl)carbamate is COc1ccc(CN(C)c2ncnc3c2ccn3[C@@H]2C[C@H](CNCCCN(CCc3ccccc3)C(=O)OC(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)cc1.

What is the InChIKey of tert-butyl N-[3-[[(3aS,4R,6R,6aR)-4-[4-[(4-methoxyphenyl)methyl-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]propyl]-N-(2-phenylethyl)carbamate?

The InChIKey is IYEGOJVWSCHQAV-QZPVEUDVSA-N. The full InChI is InChI=1S/C40H54N6O5/c1-39(2,3)51-38(47)45(22-18-28-12-9-8-10-13-28)21-11-20-41-25-30-24-33(35-34(30)49-40(4,5)50-35)46-23-19-32-36(42-27-43-37(32)46)44(6)26-29-14-16-31(48-7)17-15-29/h8-10,12-17,19,23,27,30,33-35,41H,11,18,20-22,24-26H2,1-7H3/t30-,33-,34-,35+/m1/s1.

What are the key properties of tert-butyl N-[3-[[(3aS,4R,6R,6aR)-4-[4-[(4-methoxyphenyl)methyl-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]propyl]-N-(2-phenylethyl)carbamate?

tert-butyl N-[3-[[(3aS,4R,6R,6aR)-4-[4-[(4-methoxyphenyl)methyl-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]propyl]-N-(2-phenylethyl)carbamate has a molecular weight of 698.91 g/mol, XLogP of 6.62, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(3aS,4R,6R,6aR)-4-[4-[(4-methoxyphenyl)methyl-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]propyl]-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 176778118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).