3-[4-(1-aminocyclopropyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

C31H36N6O3 — CID 134451446

About 3-[4-(1-aminocyclopropyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

3-[4-(1-aminocyclopropyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 134451446) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is 3-[4-(1-aminocyclopropyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[4-(1-aminocyclopropyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 134451446
• Molecular Formula: C31H36N6O3
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.28
• IUPAC Name: 3-[4-(1-aminocyclopropyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• SMILES: C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(C5(N)CC5)cc4)n(C)nc3c2=O)CC1)c1ccccc1
• InChI: InChI=1S/C31H36N6O3/c1-21(22-6-4-3-5-7-22)18-25(38)36-16-14-30(40,15-17-36)19-37-20-33-26-27(29(37)39)34-35(2)28(26)23-8-10-24(11-9-23)31(32)12-13-31/h3-11,20-21,40H,12-19,32H2,1-2H3/t21-/m1/s1
• InChIKey: KVWGSUWYOUNJQA-OAQYLSRUSA-N
• XLogP: 3.29
• TPSA: 119.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminocyclopropyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?

The IUPAC name of 3-[4-(1-aminocyclopropyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 134451446) is 3-[4-(1-aminocyclopropyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 3-[4-(1-aminocyclopropyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?

The canonical SMILES for 3-[4-(1-aminocyclopropyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(C5(N)CC5)cc4)n(C)nc3c2=O)CC1)c1ccccc1.

What is the InChIKey of 3-[4-(1-aminocyclopropyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?

The InChIKey is KVWGSUWYOUNJQA-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-21(22-6-4-3-5-7-22)18-25(38)36-16-14-30(40,15-17-36)19-37-20-33-26-27(29(37)39)34-35(2)28(26)23-8-10-24(11-9-23)31(32)12-13-31/h3-11,20-21,40H,12-19,32H2,1-2H3/t21-/m1/s1.

What are the key properties of 3-[4-(1-aminocyclopropyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?

3-[4-(1-aminocyclopropyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 540.67 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1-aminocyclopropyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 134451446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).