2-methyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C17H14N6O3S — CID 135280766

IUPAC2-methyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCc1ncc2c(n1)CN(C(=O)Nc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2
InChIInChI=1S/C17H14N6O3S/c1-10-18-7-11-8-22(9-13(11)19-10)17(24)21-16-14(23(25)26)5-4-12(20-16)15-3-2-6-27-15/h2-7H,8-9H2,1H3,(H,20,21,24)
InChIKeyBEGXUWQUJKDTPO-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.36
Rot. Bonds3

About 2-methyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

2-methyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 135280766) has the molecular formula C17H14N6O3S and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-methyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID135280766
Molecular FormulaC17H14N6O3S
Molecular Weight382.41 g/mol
Exact Mass382.08
IUPAC Name2-methyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCc1ncc2c(n1)CN(C(=O)Nc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2
InChIInChI=1S/C17H14N6O3S/c1-10-18-7-11-8-22(9-13(11)19-10)17(24)21-16-14(23(25)26)5-4-12(20-16)15-3-2-6-27-15/h2-7H,8-9H2,1H3,(H,20,21,24)
InChIKeyBEGXUWQUJKDTPO-UHFFFAOYSA-N
XLogP3.36
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-methyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 135280766) is 2-methyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-methyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-methyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is Cc1ncc2c(n1)CN(C(=O)Nc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2.
What is the InChIKey of 2-methyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is BEGXUWQUJKDTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O3S/c1-10-18-7-11-8-22(9-13(11)19-10)17(24)21-16-14(23(25)26)5-4-12(20-16)15-3-2-6-27-15/h2-7H,8-9H2,1H3,(H,20,21,24).
What are the key properties of 2-methyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-methyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 382.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 135280766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).