(2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C21H31N6O4+ — CID 91166112

IUPAC(2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)N1CCN(c2nc3c(c([N+]4(C(=O)O)CCC[C@H]4C)n2)CN(C(C)C)C3=O)CC1
InChIInChI=1S/C21H30N6O4/c1-13(2)26-12-16-17(19(26)29)22-20(25-9-7-24(8-10-25)15(4)28)23-18(16)27(21(30)31)11-5-6-14(27)3/h13-14H,5-12H2,1-4H3/p+1/t14-,27?/m1/s1
InChIKeyZPFPRWKKGADTNW-VPTPNUDRSA-O
MW431.52 g/mol
LogP1.68
Rot. Bonds3

About (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 91166112) has the molecular formula C21H31N6O4+ and a molecular weight of 431.52 g/mol. Its IUPAC name is (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID91166112
Molecular FormulaC21H31N6O4+
Molecular Weight431.52 g/mol
Exact Mass431.24
IUPAC Name(2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)N1CCN(c2nc3c(c([N+]4(C(=O)O)CCC[C@H]4C)n2)CN(C(C)C)C3=O)CC1
InChIInChI=1S/C21H30N6O4/c1-13(2)26-12-16-17(19(26)29)22-20(25-9-7-24(8-10-25)15(4)28)23-18(16)27(21(30)31)11-5-6-14(27)3/h13-14H,5-12H2,1-4H3/p+1/t14-,27?/m1/s1
InChIKeyZPFPRWKKGADTNW-VPTPNUDRSA-O
XLogP1.68
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 91166112) is (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)N1CCN(c2nc3c(c([N+]4(C(=O)O)CCC[C@H]4C)n2)CN(C(C)C)C3=O)CC1.
What is the InChIKey of (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is ZPFPRWKKGADTNW-VPTPNUDRSA-O. The full InChI is InChI=1S/C21H30N6O4/c1-13(2)26-12-16-17(19(26)29)22-20(25-9-7-24(8-10-25)15(4)28)23-18(16)27(21(30)31)11-5-6-14(27)3/h13-14H,5-12H2,1-4H3/p+1/t14-,27?/m1/s1.
What are the key properties of (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 431.52 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 91166112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).