methyl (3R,5S)-4-[3-[4-[(7S)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate

C26H34N8O3 — CID 146514285

About methyl (3R,5S)-4-[3-[4-[(7S)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate

methyl (3R,5S)-4-[3-[4-[(7S)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 146514285) has the molecular formula C26H34N8O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is methyl (3R,5S)-4-[3-[4-[(7S)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,5S)-4-[3-[4-[(7S)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 146514285
• Molecular Formula: C26H34N8O3
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.28
• IUPAC Name: methyl (3R,5S)-4-[3-[4-[(7S)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate
• SMILES: COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN6C[C@@H](O)CC6C5)cc4)c3n2)[C@@H](C)C1
• InChI: InChI=1S/C26H34N8O3/c1-16-12-33(26(36)37-3)13-17(2)34(16)25-27-11-22-24(28-25)23(30-29-22)18-4-6-19(7-5-18)31-8-9-32-15-21(35)10-20(32)14-31/h4-7,11,16-17,20-21,35H,8-10,12-15H2,1-3H3,(H,29,30)/t16-,17+,20?,21-/m0/s1
• InChIKey: FQKJMQJHNVANIZ-PVNJJCHJSA-N
• XLogP: 1.94
• TPSA: 113.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-4-[3-[4-[(7S)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of methyl (3R,5S)-4-[3-[4-[(7S)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate (CID 146514285) is methyl (3R,5S)-4-[3-[4-[(7S)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for methyl (3R,5S)-4-[3-[4-[(7S)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for methyl (3R,5S)-4-[3-[4-[(7S)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate is COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN6C[C@@H](O)CC6C5)cc4)c3n2)[C@@H](C)C1.

What is the InChIKey of methyl (3R,5S)-4-[3-[4-[(7S)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate?

The InChIKey is FQKJMQJHNVANIZ-PVNJJCHJSA-N. The full InChI is InChI=1S/C26H34N8O3/c1-16-12-33(26(36)37-3)13-17(2)34(16)25-27-11-22-24(28-25)23(30-29-22)18-4-6-19(7-5-18)31-8-9-32-15-21(35)10-20(32)14-31/h4-7,11,16-17,20-21,35H,8-10,12-15H2,1-3H3,(H,29,30)/t16-,17+,20?,21-/m0/s1.

What are the key properties of methyl (3R,5S)-4-[3-[4-[(7S)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate?

methyl (3R,5S)-4-[3-[4-[(7S)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 506.61 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,5S)-4-[3-[4-[(7S)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 146514285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).