N-(2-amino-5-tert-butylphenyl)-3-[3-[cyclobutylmethyl-[[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]amino]cyclobutyl]propanamide

C46H63N7O5 — CID 77353426

About N-(2-amino-5-tert-butylphenyl)-3-[3-[cyclobutylmethyl-[[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]amino]cyclobutyl]propanamide

N-(2-amino-5-tert-butylphenyl)-3-[3-[cyclobutylmethyl-[[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]amino]cyclobutyl]propanamide (PubChem CID 77353426) has the molecular formula C46H63N7O5 and a molecular weight of 794.05 g/mol. Its IUPAC name is N-(2-amino-5-tert-butylphenyl)-3-[3-[cyclobutylmethyl-[[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]amino]cyclobutyl]propanamide.

Molecular Properties

• Compound Name: N-(2-amino-5-tert-butylphenyl)-3-[3-[cyclobutylmethyl-[[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]amino]cyclobutyl]propanamide
• PubChem CID: 77353426
• Molecular Formula: C46H63N7O5
• Molecular Weight: 794.05 g/mol
• Exact Mass: 793.49
• IUPAC Name: N-(2-amino-5-tert-butylphenyl)-3-[3-[cyclobutylmethyl-[[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]amino]cyclobutyl]propanamide
• SMILES: COc1ccc(CNc2ncnc3c2ccn3C2CC(CN(CC3CCC3)C3CC(CCC(=O)Nc4cc(C(C)(C)C)ccc4N)C3)C3OC(C)(C)OC32)c(OC)c1
• InChI: InChI=1S/C46H63N7O5/c1-45(2,3)32-13-15-36(47)37(22-32)51-40(54)16-11-29-19-33(20-29)52(25-28-9-8-10-28)26-31-21-38(42-41(31)57-46(4,5)58-42)53-18-17-35-43(49-27-50-44(35)53)48-24-30-12-14-34(55-6)23-39(30)56-7/h12-15,17-18,22-23,27-29,31,33,38,41-42H,8-11,16,19-21,24-26,47H2,1-7H3,(H,51,54)(H,48,49,50)
• InChIKey: IPWJCUXRXSOKPV-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 138.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.05
LogP ≤ 5	8.32
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 N-(2-amino-5-tert-butylphenyl)-3-[3-[cyclobutylmethyl-[[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]amino]cyclobutyl]propanamide?

The IUPAC name of N-(2-amino-5-tert-butylphenyl)-3-[3-[cyclobutylmethyl-[[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]amino]cyclobutyl]propanamide (CID 77353426) is N-(2-amino-5-tert-butylphenyl)-3-[3-[cyclobutylmethyl-[[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]amino]cyclobutyl]propanamide.

What is the SMILES notation for N-(2-amino-5-tert-butylphenyl)-3-[3-[cyclobutylmethyl-[[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]amino]cyclobutyl]propanamide?

The canonical SMILES for N-(2-amino-5-tert-butylphenyl)-3-[3-[cyclobutylmethyl-[[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]amino]cyclobutyl]propanamide is COc1ccc(CNc2ncnc3c2ccn3C2CC(CN(CC3CCC3)C3CC(CCC(=O)Nc4cc(C(C)(C)C)ccc4N)C3)C3OC(C)(C)OC32)c(OC)c1.

What is the InChIKey of N-(2-amino-5-tert-butylphenyl)-3-[3-[cyclobutylmethyl-[[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]amino]cyclobutyl]propanamide?

The InChIKey is IPWJCUXRXSOKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H63N7O5/c1-45(2,3)32-13-15-36(47)37(22-32)51-40(54)16-11-29-19-33(20-29)52(25-28-9-8-10-28)26-31-21-38(42-41(31)57-46(4,5)58-42)53-18-17-35-43(49-27-50-44(35)53)48-24-30-12-14-34(55-6)23-39(30)56-7/h12-15,17-18,22-23,27-29,31,33,38,41-42H,8-11,16,19-21,24-26,47H2,1-7H3,(H,51,54)(H,48,49,50).

What are the key properties of N-(2-amino-5-tert-butylphenyl)-3-[3-[cyclobutylmethyl-[[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]amino]cyclobutyl]propanamide?

N-(2-amino-5-tert-butylphenyl)-3-[3-[cyclobutylmethyl-[[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]amino]cyclobutyl]propanamide has a molecular weight of 794.05 g/mol, XLogP of 8.32, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-5-tert-butylphenyl)-3-[3-[cyclobutylmethyl-[[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]amino]cyclobutyl]propanamide is sourced from PubChem (CID 77353426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).