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

C26H33FN6O2 — CID 25118688

IUPAC2-(4-acetylpiperazin-1-yl)-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc3c(c(N4CCCC4Cc4ccc(F)cc4)n2)CN(C(C)C)C3=O)CC1
InChIInChI=1S/C26H33FN6O2/c1-17(2)33-16-22-23(25(33)35)28-26(31-13-11-30(12-14-31)18(3)34)29-24(22)32-10-4-5-21(32)15-19-6-8-20(27)9-7-19/h6-9,17,21H,4-5,10-16H2,1-3H3
InChIKeyXTWFGFUMAMXTHG-UHFFFAOYSA-N
MW480.59 g/mol
LogP2.86
Rot. Bonds5

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

2-(4-acetylpiperazin-1-yl)-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 25118688) has the molecular formula C26H33FN6O2 and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID25118688
Molecular FormulaC26H33FN6O2
Molecular Weight480.59 g/mol
Exact Mass480.26
IUPAC Name2-(4-acetylpiperazin-1-yl)-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc3c(c(N4CCCC4Cc4ccc(F)cc4)n2)CN(C(C)C)C3=O)CC1
InChIInChI=1S/C26H33FN6O2/c1-17(2)33-16-22-23(25(33)35)28-26(31-13-11-30(12-14-31)18(3)34)29-24(22)32-10-4-5-21(32)15-19-6-8-20(27)9-7-19/h6-9,17,21H,4-5,10-16H2,1-3H3
InChIKeyXTWFGFUMAMXTHG-UHFFFAOYSA-N
XLogP2.86
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 25118688) is 2-(4-acetylpiperazin-1-yl)-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(=O)N1CCN(c2nc3c(c(N4CCCC4Cc4ccc(F)cc4)n2)CN(C(C)C)C3=O)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is XTWFGFUMAMXTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O2/c1-17(2)33-16-22-23(25(33)35)28-26(31-13-11-30(12-14-31)18(3)34)29-24(22)32-10-4-5-21(32)15-19-6-8-20(27)9-7-19/h6-9,17,21H,4-5,10-16H2,1-3H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 480.59 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 25118688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).