(2S)-N-cyclopropyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide

C24H32N4O3 — CID 93134730

About (2S)-N-cyclopropyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide

(2S)-N-cyclopropyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide (PubChem CID 93134730) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclopropyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide
• PubChem CID: 93134730
• Molecular Formula: C24H32N4O3
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.25
• IUPAC Name: (2S)-N-cyclopropyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide
• SMILES: CCN1C(=O)N[C@H](c2ccc(C)cc2C)C2=C1CN([C@H](C(=O)NC1CC1)C(C)C)C2=O
• InChI: InChI=1S/C24H32N4O3/c1-6-27-18-12-28(21(13(2)3)22(29)25-16-8-9-16)23(30)19(18)20(26-24(27)31)17-10-7-14(4)11-15(17)5/h7,10-11,13,16,20-21H,6,8-9,12H2,1-5H3,(H,25,29)(H,26,31)/t20-,21+/m1/s1
• InChIKey: ZQFOJCKZFNBVCP-RTWAWAEBSA-N
• XLogP: 2.79
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide?

The IUPAC name of (2S)-N-cyclopropyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide (CID 93134730) is (2S)-N-cyclopropyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-N-cyclopropyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-N-cyclopropyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide is CCN1C(=O)N[C@H](c2ccc(C)cc2C)C2=C1CN([C@H](C(=O)NC1CC1)C(C)C)C2=O.

What is the InChIKey of (2S)-N-cyclopropyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide?

The InChIKey is ZQFOJCKZFNBVCP-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-6-27-18-12-28(21(13(2)3)22(29)25-16-8-9-16)23(30)19(18)20(26-24(27)31)17-10-7-14(4)11-15(17)5/h7,10-11,13,16,20-21H,6,8-9,12H2,1-5H3,(H,25,29)(H,26,31)/t20-,21+/m1/s1.

What are the key properties of (2S)-N-cyclopropyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide?

(2S)-N-cyclopropyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide has a molecular weight of 424.55 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopropyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide is sourced from PubChem (CID 93134730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).