(2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-4-methylpentanamide

C24H27FN4O3S — CID 93135130

IUPAC(2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-4-methylpentanamide
SMILESCCN1C(=O)N[C@H](c2ccsc2)C2=C1CN([C@@H](CC(C)C)C(=O)Nc1ccc(F)cc1)C2=O
InChIInChI=1S/C24H27FN4O3S/c1-4-28-19-12-29(23(31)20(19)21(27-24(28)32)15-9-10-33-13-15)18(11-14(2)3)22(30)26-17-7-5-16(25)6-8-17/h5-10,13-14,18,21H,4,11-12H2,1-3H3,(H,26,30)(H,27,32)/t18-,21+/m0/s1
InChIKeyOEOSWQXWUOIYPF-GHTZIAJQSA-N
MW470.57 g/mol
LogP4.12
Rot. Bonds7

About (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-4-methylpentanamide

(2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-4-methylpentanamide (PubChem CID 93135130) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-4-methylpentanamide
PubChem CID93135130
Molecular FormulaC24H27FN4O3S
Molecular Weight470.57 g/mol
Exact Mass470.18
IUPAC Name(2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-4-methylpentanamide
SMILESCCN1C(=O)N[C@H](c2ccsc2)C2=C1CN([C@@H](CC(C)C)C(=O)Nc1ccc(F)cc1)C2=O
InChIInChI=1S/C24H27FN4O3S/c1-4-28-19-12-29(23(31)20(19)21(27-24(28)32)15-9-10-33-13-15)18(11-14(2)3)22(30)26-17-7-5-16(25)6-8-17/h5-10,13-14,18,21H,4,11-12H2,1-3H3,(H,26,30)(H,27,32)/t18-,21+/m0/s1
InChIKeyOEOSWQXWUOIYPF-GHTZIAJQSA-N
XLogP4.12
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(4-fluorophenyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide
CID 93134716
2-(1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide
CID 42873721
N-(4-fluorophenyl)-4-methyl-2-[1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide
CID 42818770
(2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide
CID 98259818
(2S)-2-[(4R)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide
CID 93135081
4-methyl-2-(1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(2-methylpropyl)pentanamide
CID 42818648
(2S)-N-benzyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide
CID 93004156
(2S)-2-[(4R)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(3-phenylpropyl)pentanamide
CID 98197690
2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(3-phenylpropyl)pentanamide
CID 46075254
(2S)-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)-3-phenylpropanamide
CID 93004318
(4R)-1-methyl-6-[(2R)-3-methylbutan-2-yl]-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7330778
(2R)-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,N,4-trimethylpentanamide
CID 93134768

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-4-methylpentanamide (CID 93135130) is (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-4-methylpentanamide is CCN1C(=O)N[C@H](c2ccsc2)C2=C1CN([C@@H](CC(C)C)C(=O)Nc1ccc(F)cc1)C2=O.
What is the InChIKey of (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-4-methylpentanamide?
The InChIKey is OEOSWQXWUOIYPF-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H27FN4O3S/c1-4-28-19-12-29(23(31)20(19)21(27-24(28)32)15-9-10-33-13-15)18(11-14(2)3)22(30)26-17-7-5-16(25)6-8-17/h5-10,13-14,18,21H,4,11-12H2,1-3H3,(H,26,30)(H,27,32)/t18-,21+/m0/s1.
What are the key properties of (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-4-methylpentanamide?
(2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-4-methylpentanamide has a molecular weight of 470.57 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-4-methylpentanamide is sourced from PubChem (CID 93135130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).