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-propan-2-ylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide

C41H52F3N7O6 — CID 67774050

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-propan-2-ylamino]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-propan-2-ylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 67774050) has the molecular formula C41H52F3N7O6 and a molecular weight of 795.90 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-propan-2-ylamino]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-propan-2-ylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide
• PubChem CID: 67774050
• Molecular Formula: C41H52F3N7O6
• Molecular Weight: 795.90 g/mol
• Exact Mass: 795.39
• 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-propan-2-ylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide
• SMILES: COc1ccc(CNc2ncnc3c2ccn3[C@@H]2C[C@H](CN(C(C)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/C41H52F3N7O6/c1-23(2)51(27-15-24(16-27)7-12-35(52)49-32-11-10-29(18-31(32)45)55-41(42,43)44)21-26-17-33(37-36(26)56-40(3,4)57-37)50-14-13-30-38(47-22-48-39(30)50)46-20-25-8-9-28(53-5)19-34(25)54-6/h8-11,13-14,18-19,22-24,26-27,33,36-37H,7,12,15-17,20-21,45H2,1-6H3,(H,49,52)(H,46,47,48)/t24?,26-,27?,33-,36-,37+/m1/s1
• InChIKey: NMTQERZXJBQXJY-QCZUHMBTSA-N
• XLogP: 7.53
• TPSA: 147.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.90
LogP ≤ 5	7.53
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-propan-2-ylamino]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-propan-2-ylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide (CID 67774050) 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-propan-2-ylamino]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-propan-2-ylamino]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-propan-2-ylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide is COc1ccc(CNc2ncnc3c2ccn3[C@@H]2C[C@H](CN(C(C)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-propan-2-ylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide?

The InChIKey is NMTQERZXJBQXJY-QCZUHMBTSA-N. The full InChI is InChI=1S/C41H52F3N7O6/c1-23(2)51(27-15-24(16-27)7-12-35(52)49-32-11-10-29(18-31(32)45)55-41(42,43)44)21-26-17-33(37-36(26)56-40(3,4)57-37)50-14-13-30-38(47-22-48-39(30)50)46-20-25-8-9-28(53-5)19-34(25)54-6/h8-11,13-14,18-19,22-24,26-27,33,36-37H,7,12,15-17,20-21,45H2,1-6H3,(H,49,52)(H,46,47,48)/t24?,26-,27?,33-,36-,37+/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-propan-2-ylamino]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-propan-2-ylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 795.90 g/mol, XLogP of 7.53, 15 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-propan-2-ylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 67774050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).