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-tert-butylphenyl)propanamide

C42H57N7O5 — CID 67774336

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-tert-butylphenyl)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-tert-butylphenyl)propanamide (PubChem CID 67774336) has the molecular formula C42H57N7O5 and a molecular weight of 739.96 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-tert-butylphenyl)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-tert-butylphenyl)propanamide
• PubChem CID: 67774336
• Molecular Formula: C42H57N7O5
• Molecular Weight: 739.96 g/mol
• Exact Mass: 739.44
• 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-tert-butylphenyl)propanamide
• SMILES: COc1ccc(CNc2ncnc3c2ccn3[C@@H]2C[C@H](CN(C)C3CC(CCC(=O)Nc4ccc(C(C)(C)C)cc4N)C3)[C@H]3OC(C)(C)O[C@H]32)c(OC)c1
• InChI: InChI=1S/C42H57N7O5/c1-41(2,3)28-11-13-33(32(43)20-28)47-36(50)14-9-25-17-29(18-25)48(6)23-27-19-34(38-37(27)53-42(4,5)54-38)49-16-15-31-39(45-24-46-40(31)49)44-22-26-10-12-30(51-7)21-35(26)52-8/h10-13,15-16,20-21,24-25,27,29,34,37-38H,9,14,17-19,22-23,43H2,1-8H3,(H,47,50)(H,44,45,46)/t25?,27-,29?,34-,37-,38+/m1/s1
• InChIKey: CDSRBRQVSUSZIJ-AEOAKRSGSA-N
• XLogP: 7.15
• TPSA: 138.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.96
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-tert-butylphenyl)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-tert-butylphenyl)propanamide (CID 67774336) 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-tert-butylphenyl)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-tert-butylphenyl)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-tert-butylphenyl)propanamide is COc1ccc(CNc2ncnc3c2ccn3[C@@H]2C[C@H](CN(C)C3CC(CCC(=O)Nc4ccc(C(C)(C)C)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-tert-butylphenyl)propanamide?

The InChIKey is CDSRBRQVSUSZIJ-AEOAKRSGSA-N. The full InChI is InChI=1S/C42H57N7O5/c1-41(2,3)28-11-13-33(32(43)20-28)47-36(50)14-9-25-17-29(18-25)48(6)23-27-19-34(38-37(27)53-42(4,5)54-38)49-16-15-31-39(45-24-46-40(31)49)44-22-26-10-12-30(51-7)21-35(26)52-8/h10-13,15-16,20-21,24-25,27,29,34,37-38H,9,14,17-19,22-23,43H2,1-8H3,(H,47,50)(H,44,45,46)/t25?,27-,29?,34-,37-,38+/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-tert-butylphenyl)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-tert-butylphenyl)propanamide has a molecular weight of 739.96 g/mol, XLogP of 7.15, 13 rotatable bonds, 3 hydrogen bond donors, and 11 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-tert-butylphenyl)propanamide is sourced from PubChem (CID 67774336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).