1-tert-butyl-6-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C23H33N7O — CID 137261058

About 1-tert-butyl-6-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137261058) has the molecular formula C23H33N7O and a molecular weight of 423.57 g/mol. Its IUPAC name is 1-tert-butyl-6-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-tert-butyl-6-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 137261058
• Molecular Formula: C23H33N7O
• Molecular Weight: 423.57 g/mol
• Exact Mass: 423.27
• IUPAC Name: 1-tert-butyl-6-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: Cc1cccc(N2CCN(CCCNc3nc4c(cnn4C(C)(C)C)c(=O)[nH]3)CC2)c1
• InChI: InChI=1S/C23H33N7O/c1-17-7-5-8-18(15-17)29-13-11-28(12-14-29)10-6-9-24-22-26-20-19(21(31)27-22)16-25-30(20)23(2,3)4/h5,7-8,15-16H,6,9-14H2,1-4H3,(H2,24,26,27,31)
• InChIKey: RAQVQJQFCZCQEW-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 82.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.57
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 1-tert-butyl-6-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137261058) is 1-tert-butyl-6-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 1-tert-butyl-6-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 1-tert-butyl-6-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1cccc(N2CCN(CCCNc3nc4c(cnn4C(C)(C)C)c(=O)[nH]3)CC2)c1.

What is the InChIKey of 1-tert-butyl-6-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is RAQVQJQFCZCQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O/c1-17-7-5-8-18(15-17)29-13-11-28(12-14-29)10-6-9-24-22-26-20-19(21(31)27-22)16-25-30(20)23(2,3)4/h5,7-8,15-16H,6,9-14H2,1-4H3,(H2,24,26,27,31).

What are the key properties of 1-tert-butyl-6-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

1-tert-butyl-6-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 423.57 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-6-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137261058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).