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

C28H32N6O2 — CID 57431796

IUPAC2-(4-acetylpiperazin-1-yl)-4-(benzhydrylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(NC(c3ccccc3)c3ccccc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C28H32N6O2/c1-19(2)34-18-23-25(27(34)36)30-28(33-16-14-32(15-17-33)20(3)35)31-26(23)29-24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,24H,14-18H2,1-3H3,(H,29,30,31)
InChIKeyGBKVUQVWUBJGLI-UHFFFAOYSA-N
MW484.60 g/mol
LogP3.71
Rot. Bonds6

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

2-(4-acetylpiperazin-1-yl)-4-(benzhydrylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57431796) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-(benzhydrylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-4-(benzhydrylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID57431796
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name2-(4-acetylpiperazin-1-yl)-4-(benzhydrylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(NC(c3ccccc3)c3ccccc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C28H32N6O2/c1-19(2)34-18-23-25(27(34)36)30-28(33-16-14-32(15-17-33)20(3)35)31-26(23)29-24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,24H,14-18H2,1-3H3,(H,29,30,31)
InChIKeyGBKVUQVWUBJGLI-UHFFFAOYSA-N
XLogP3.71
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-(benzhydrylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-(benzhydrylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57431796) is 2-(4-acetylpiperazin-1-yl)-4-(benzhydrylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-4-(benzhydrylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-4-(benzhydrylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(=O)N1CCN(c2nc(NC(c3ccccc3)c3ccccc3)c3c(n2)C(=O)N(C(C)C)C3)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-(benzhydrylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is GBKVUQVWUBJGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-19(2)34-18-23-25(27(34)36)30-28(33-16-14-32(15-17-33)20(3)35)31-26(23)29-24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,24H,14-18H2,1-3H3,(H,29,30,31).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-(benzhydrylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-4-(benzhydrylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 484.60 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-4-(benzhydrylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57431796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).