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

C26H30N6O — CID 25117612

IUPAC4-(benzhydrylamino)-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(N3CCNCC3)nc2C1=O
InChIInChI=1S/C26H30N6O/c1-18(2)32-17-21-23(25(32)33)29-26(31-15-13-27-14-16-31)30-24(21)28-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,22,27H,13-17H2,1-2H3,(H,28,29,30)
InChIKeyJQCUOJJGMALZGI-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.45
Rot. Bonds6

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

4-(benzhydrylamino)-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 25117612) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 4-(benzhydrylamino)-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-(benzhydrylamino)-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID25117612
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name4-(benzhydrylamino)-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(N3CCNCC3)nc2C1=O
InChIInChI=1S/C26H30N6O/c1-18(2)32-17-21-23(25(32)33)29-26(31-15-13-27-14-16-31)30-24(21)28-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,22,27H,13-17H2,1-2H3,(H,28,29,30)
InChIKeyJQCUOJJGMALZGI-UHFFFAOYSA-N
XLogP3.45
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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CID 25117615
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Frequently Asked Questions

What is the IUPAC name of 4-(benzhydrylamino)-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 4-(benzhydrylamino)-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 25117612) is 4-(benzhydrylamino)-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 4-(benzhydrylamino)-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 4-(benzhydrylamino)-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(N3CCNCC3)nc2C1=O.
What is the InChIKey of 4-(benzhydrylamino)-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is JQCUOJJGMALZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-18(2)32-17-21-23(25(32)33)29-26(31-15-13-27-14-16-31)30-24(21)28-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,22,27H,13-17H2,1-2H3,(H,28,29,30).
What are the key properties of 4-(benzhydrylamino)-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
4-(benzhydrylamino)-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 442.57 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzhydrylamino)-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 25117612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).