(6E)-6-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione

C26H24N6O3 — CID 98677994

IUPAC(6E)-6-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione
SMILESCCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1cn(Cc3ccccc3)nc1-c1cccnc1)N2
InChIInChI=1S/C26H24N6O3/c1-3-12-32-24-21(25(34)30(2)26(32)35)23(33)20(28-24)13-19-16-31(15-17-8-5-4-6-9-17)29-22(19)18-10-7-11-27-14-18/h4-11,13-14,16,28H,3,12,15H2,1-2H3/b20-13+
InChIKeyGPCNFKGBYRUESX-DEDYPNTBSA-N
MW468.52 g/mol
LogP2.91
Rot. Bonds6

About (6E)-6-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione

(6E)-6-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione (PubChem CID 98677994) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is (6E)-6-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione.

Molecular Properties

Compound Name(6E)-6-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione
PubChem CID98677994
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name(6E)-6-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione
SMILESCCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1cn(Cc3ccccc3)nc1-c1cccnc1)N2
InChIInChI=1S/C26H24N6O3/c1-3-12-32-24-21(25(34)30(2)26(32)35)23(33)20(28-24)13-19-16-31(15-17-8-5-4-6-9-17)29-22(19)18-10-7-11-27-14-18/h4-11,13-14,16,28H,3,12,15H2,1-2H3/b20-13+
InChIKeyGPCNFKGBYRUESX-DEDYPNTBSA-N
XLogP2.91
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione?
The IUPAC name of (6E)-6-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione (CID 98677994) is (6E)-6-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione.
What is the SMILES notation for (6E)-6-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione?
The canonical SMILES for (6E)-6-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione is CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1cn(Cc3ccccc3)nc1-c1cccnc1)N2.
What is the InChIKey of (6E)-6-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione?
The InChIKey is GPCNFKGBYRUESX-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-3-12-32-24-21(25(34)30(2)26(32)35)23(33)20(28-24)13-19-16-31(15-17-8-5-4-6-9-17)29-22(19)18-10-7-11-27-14-18/h4-11,13-14,16,28H,3,12,15H2,1-2H3/b20-13+.
What are the key properties of (6E)-6-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione?
(6E)-6-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione has a molecular weight of 468.52 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione is sourced from PubChem (CID 98677994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).