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

C25H31FN6O2 — CID 57431886

IUPAC2-(4-acetylpiperazin-1-yl)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc3c(c(N4CCCC4c4ccc(F)cc4)n2)CN(C(C)C)C3=O)CC1
InChIInChI=1S/C25H31FN6O2/c1-16(2)32-15-20-22(24(32)34)27-25(30-13-11-29(12-14-30)17(3)33)28-23(20)31-10-4-5-21(31)18-6-8-19(26)9-7-18/h6-9,16,21H,4-5,10-15H2,1-3H3
InChIKeyGGTWCPMUVMAAGE-UHFFFAOYSA-N
MW466.56 g/mol
LogP2.99
Rot. Bonds4

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

2-(4-acetylpiperazin-1-yl)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57431886) has the molecular formula C25H31FN6O2 and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-[2-(4-fluorophenyl)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)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID57431886
Molecular FormulaC25H31FN6O2
Molecular Weight466.56 g/mol
Exact Mass466.25
IUPAC Name2-(4-acetylpiperazin-1-yl)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc3c(c(N4CCCC4c4ccc(F)cc4)n2)CN(C(C)C)C3=O)CC1
InChIInChI=1S/C25H31FN6O2/c1-16(2)32-15-20-22(24(32)34)27-25(30-13-11-29(12-14-30)17(3)33)28-23(20)31-10-4-5-21(31)18-6-8-19(26)9-7-18/h6-9,16,21H,4-5,10-15H2,1-3H3
InChIKeyGGTWCPMUVMAAGE-UHFFFAOYSA-N
XLogP2.99
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.99
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)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)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57431886) is 2-(4-acetylpiperazin-1-yl)-4-[2-(4-fluorophenyl)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)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)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(=O)N1CCN(c2nc3c(c(N4CCCC4c4ccc(F)cc4)n2)CN(C(C)C)C3=O)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is GGTWCPMUVMAAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O2/c1-16(2)32-15-20-22(24(32)34)27-25(30-13-11-29(12-14-30)17(3)33)28-23(20)31-10-4-5-21(31)18-6-8-19(26)9-7-18/h6-9,16,21H,4-5,10-15H2,1-3H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 466.56 g/mol, XLogP of 2.99, 4 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)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57431886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).