4-(benzhydrylamino)-2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

C30H37N7O2 — CID 25117983

About 4-(benzhydrylamino)-2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

4-(benzhydrylamino)-2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 25117983) has the molecular formula C30H37N7O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 4-(benzhydrylamino)-2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-(benzhydrylamino)-2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
• PubChem CID: 25117983
• Molecular Formula: C30H37N7O2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.30
• IUPAC Name: 4-(benzhydrylamino)-2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
• SMILES: CC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(N3CCN(C(=O)CN(C)C)CC3)nc2C1=O
• InChI: InChI=1S/C30H37N7O2/c1-21(2)37-19-24-27(29(37)39)32-30(36-17-15-35(16-18-36)25(38)20-34(3)4)33-28(24)31-26(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,21,26H,15-20H2,1-4H3,(H,31,32,33)
• InChIKey: CYGDBXVUEQBTGM-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 84.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(benzhydrylamino)-2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?

The IUPAC name of 4-(benzhydrylamino)-2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 25117983) is 4-(benzhydrylamino)-2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

What is the SMILES notation for 4-(benzhydrylamino)-2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?

The canonical SMILES for 4-(benzhydrylamino)-2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(N3CCN(C(=O)CN(C)C)CC3)nc2C1=O.

What is the InChIKey of 4-(benzhydrylamino)-2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?

The InChIKey is CYGDBXVUEQBTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O2/c1-21(2)37-19-24-27(29(37)39)32-30(36-17-15-35(16-18-36)25(38)20-34(3)4)33-28(24)31-26(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,21,26H,15-20H2,1-4H3,(H,31,32,33).

What are the key properties of 4-(benzhydrylamino)-2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?

4-(benzhydrylamino)-2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 527.67 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzhydrylamino)-2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 25117983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).