2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane

C23H34N6O3S2 — CID 162092750

About 2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane

2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane (PubChem CID 162092750) has the molecular formula C23H34N6O3S2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane.

Molecular Properties

• Compound Name: 2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
• PubChem CID: 162092750
• Molecular Formula: C23H34N6O3S2
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.21
• IUPAC Name: 2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
• SMILES: CC(=O)N1CC[C@H](Nc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccccc2)C3(C)C)C1.S.S
• InChI: InChI=1S/C23H30N6O3.2H2S/c1-15(31)28-10-9-17(12-28)25-21-24-11-18-19(26-21)13-29(23(18,2)3)22(32)27-20(14-30)16-7-5-4-6-8-16;;/h4-8,11,17,20,30H,9-10,12-14H2,1-3H3,(H,27,32)(H,24,25,26);2*1H2/t17-,20+;;/m0../s1
• InChIKey: ZDVKUSPBCFCEQA-RHXOVYDGSA-N
• XLogP: 2.23
• TPSA: 110.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.70
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane?

The IUPAC name of 2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane (CID 162092750) is 2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane.

What is the SMILES notation for 2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane?

The canonical SMILES for 2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane is CC(=O)N1CC[C@H](Nc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccccc2)C3(C)C)C1.S.S.

What is the InChIKey of 2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane?

The InChIKey is ZDVKUSPBCFCEQA-RHXOVYDGSA-N. The full InChI is InChI=1S/C23H30N6O3.2H2S/c1-15(31)28-10-9-17(12-28)25-21-24-11-18-19(26-21)13-29(23(18,2)3)22(32)27-20(14-30)16-7-5-4-6-8-16;;/h4-8,11,17,20,30H,9-10,12-14H2,1-3H3,(H,27,32)(H,24,25,26);2*1H2/t17-,20+;;/m0../s1.

What are the key properties of 2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane?

2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane has a molecular weight of 506.70 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane is sourced from PubChem (CID 162092750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).