2-[(4R)-4-(4-aminophenyl)-6-[3-(dimethylamino)propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)ethyl]acetamide

C30H38F3N7O3 — CID 89028548

IUPAC2-[(4R)-4-(4-aminophenyl)-6-[3-(dimethylamino)propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCN(C)CCCN1CC2=C(C1=O)[C@@H](c1ccc(N)cc1)N(CC(=O)NCCN(C)C)C(=O)N2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H38F3N7O3/c1-36(2)14-6-15-38-18-24-26(28(38)42)27(20-9-11-22(34)12-10-20)39(19-25(41)35-13-16-37(3)4)29(43)40(24)23-8-5-7-21(17-23)30(31,32)33/h5,7-12,17,27H,6,13-16,18-19,34H2,1-4H3,(H,35,41)/t27-/m1/s1
InChIKeyWTDKSRIQTRWNTF-HHHXNRCGSA-N
MW601.67 g/mol
LogP3.00
Rot. Bonds11

About 2-[(4R)-4-(4-aminophenyl)-6-[3-(dimethylamino)propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)ethyl]acetamide

2-[(4R)-4-(4-aminophenyl)-6-[3-(dimethylamino)propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 89028548) has the molecular formula C30H38F3N7O3 and a molecular weight of 601.67 g/mol. Its IUPAC name is 2-[(4R)-4-(4-aminophenyl)-6-[3-(dimethylamino)propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4R)-4-(4-aminophenyl)-6-[3-(dimethylamino)propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)ethyl]acetamide
PubChem CID89028548
Molecular FormulaC30H38F3N7O3
Molecular Weight601.67 g/mol
Exact Mass601.30
IUPAC Name2-[(4R)-4-(4-aminophenyl)-6-[3-(dimethylamino)propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCN(C)CCCN1CC2=C(C1=O)[C@@H](c1ccc(N)cc1)N(CC(=O)NCCN(C)C)C(=O)N2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H38F3N7O3/c1-36(2)14-6-15-38-18-24-26(28(38)42)27(20-9-11-22(34)12-10-20)39(19-25(41)35-13-16-37(3)4)29(43)40(24)23-8-5-7-21(17-23)30(31,32)33/h5,7-12,17,27H,6,13-16,18-19,34H2,1-4H3,(H,35,41)/t27-/m1/s1
InChIKeyWTDKSRIQTRWNTF-HHHXNRCGSA-N
XLogP3.00
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.67
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(4-aminophenyl)-6-[3-(dimethylamino)propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The IUPAC name of 2-[(4R)-4-(4-aminophenyl)-6-[3-(dimethylamino)propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)ethyl]acetamide (CID 89028548) is 2-[(4R)-4-(4-aminophenyl)-6-[3-(dimethylamino)propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[(4R)-4-(4-aminophenyl)-6-[3-(dimethylamino)propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The canonical SMILES for 2-[(4R)-4-(4-aminophenyl)-6-[3-(dimethylamino)propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)ethyl]acetamide is CN(C)CCCN1CC2=C(C1=O)[C@@H](c1ccc(N)cc1)N(CC(=O)NCCN(C)C)C(=O)N2c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(4R)-4-(4-aminophenyl)-6-[3-(dimethylamino)propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The InChIKey is WTDKSRIQTRWNTF-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H38F3N7O3/c1-36(2)14-6-15-38-18-24-26(28(38)42)27(20-9-11-22(34)12-10-20)39(19-25(41)35-13-16-37(3)4)29(43)40(24)23-8-5-7-21(17-23)30(31,32)33/h5,7-12,17,27H,6,13-16,18-19,34H2,1-4H3,(H,35,41)/t27-/m1/s1.
What are the key properties of 2-[(4R)-4-(4-aminophenyl)-6-[3-(dimethylamino)propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)ethyl]acetamide?
2-[(4R)-4-(4-aminophenyl)-6-[3-(dimethylamino)propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 601.67 g/mol, XLogP of 3.00, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-(4-aminophenyl)-6-[3-(dimethylamino)propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 89028548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).