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

C18H16N6O3S — CID 154026343

IUPAC2-ethyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCCc1ncc2c(n1)CN(C(=O)Nc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2
InChIInChI=1S/C18H16N6O3S/c1-2-16-19-8-11-9-23(10-13(11)20-16)18(25)22-17-14(24(26)27)6-5-12(21-17)15-4-3-7-28-15/h3-8H,2,9-10H2,1H3,(H,21,22,25)
InChIKeyIBMHYGHJUOXLNC-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.62
Rot. Bonds4

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

2-ethyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 154026343) has the molecular formula C18H16N6O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-ethyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID154026343
Molecular FormulaC18H16N6O3S
Molecular Weight396.43 g/mol
Exact Mass396.10
IUPAC Name2-ethyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCCc1ncc2c(n1)CN(C(=O)Nc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2
InChIInChI=1S/C18H16N6O3S/c1-2-16-19-8-11-9-23(10-13(11)20-16)18(25)22-17-14(24(26)27)6-5-12(21-17)15-4-3-7-28-15/h3-8H,2,9-10H2,1H3,(H,21,22,25)
InChIKeyIBMHYGHJUOXLNC-UHFFFAOYSA-N
XLogP3.62
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-ethyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 154026343) is 2-ethyl-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-ethyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-ethyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is CCc1ncc2c(n1)CN(C(=O)Nc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2.
What is the InChIKey of 2-ethyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is IBMHYGHJUOXLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S/c1-2-16-19-8-11-9-23(10-13(11)20-16)18(25)22-17-14(24(26)27)6-5-12(21-17)15-4-3-7-28-15/h3-8H,2,9-10H2,1H3,(H,21,22,25).
What are the key properties of 2-ethyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-ethyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 396.43 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 154026343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).