N-(3-amino-6-thiophen-2-yl-2-pyridinyl)-2-ethyl-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;methanol

C37H38N12O5S2 — CID 167587146

IUPACN-(3-amino-6-thiophen-2-yl-2-pyridinyl)-2-ethyl-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;methanol
SMILESCCc1ncc2c(n1)CN(C(=O)Nc1nc(-c3cccs3)ccc1N)C2.CCc1ncc2c(n1)CN(C(=O)Nc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2.CO
InChIInChI=1S/C18H16N6O3S.C18H18N6OS.CH4O/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;1-2-16-20-8-11-9-24(10-14(11)21-16)18(25)23-17-12(19)5-6-13(22-17)15-4-3-7-26-15;1-2/h3-8H,2,9-10H2,1H3,(H,21,22,25);3-8H,2,9-10,19H2,1H3,(H,22,23,25);2H,1H3
InChIKeyHYIQXBWICISYMG-UHFFFAOYSA-N
MW794.92 g/mol
LogP6.52
Rot. Bonds7

About N-(3-amino-6-thiophen-2-yl-2-pyridinyl)-2-ethyl-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;methanol

N-(3-amino-6-thiophen-2-yl-2-pyridinyl)-2-ethyl-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;methanol (PubChem CID 167587146) has the molecular formula C37H38N12O5S2 and a molecular weight of 794.92 g/mol. Its IUPAC name is N-(3-amino-6-thiophen-2-yl-2-pyridinyl)-2-ethyl-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;methanol.

Molecular Properties

Compound NameN-(3-amino-6-thiophen-2-yl-2-pyridinyl)-2-ethyl-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;methanol
PubChem CID167587146
Molecular FormulaC37H38N12O5S2
Molecular Weight794.92 g/mol
Exact Mass794.25
IUPAC NameN-(3-amino-6-thiophen-2-yl-2-pyridinyl)-2-ethyl-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;methanol
SMILESCCc1ncc2c(n1)CN(C(=O)Nc1nc(-c3cccs3)ccc1N)C2.CCc1ncc2c(n1)CN(C(=O)Nc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2.CO
InChIInChI=1S/C18H16N6O3S.C18H18N6OS.CH4O/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;1-2-16-20-8-11-9-24(10-14(11)21-16)18(25)23-17-12(19)5-6-13(22-17)15-4-3-7-26-15;1-2/h3-8H,2,9-10H2,1H3,(H,21,22,25);3-8H,2,9-10,19H2,1H3,(H,22,23,25);2H,1H3
InChIKeyHYIQXBWICISYMG-UHFFFAOYSA-N
XLogP6.52
TPSA231.41 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.92
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-(3-amino-6-thiophen-2-yl-2-pyridinyl)-2-ethyl-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;methanol 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 N-(3-amino-6-thiophen-2-yl-2-pyridinyl)-2-ethyl-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;methanol?
The IUPAC name of N-(3-amino-6-thiophen-2-yl-2-pyridinyl)-2-ethyl-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;methanol (CID 167587146) is N-(3-amino-6-thiophen-2-yl-2-pyridinyl)-2-ethyl-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;methanol.
What is the SMILES notation for N-(3-amino-6-thiophen-2-yl-2-pyridinyl)-2-ethyl-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;methanol?
The canonical SMILES for N-(3-amino-6-thiophen-2-yl-2-pyridinyl)-2-ethyl-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;methanol is CCc1ncc2c(n1)CN(C(=O)Nc1nc(-c3cccs3)ccc1N)C2.CCc1ncc2c(n1)CN(C(=O)Nc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2.CO.
What is the InChIKey of N-(3-amino-6-thiophen-2-yl-2-pyridinyl)-2-ethyl-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;methanol?
The InChIKey is HYIQXBWICISYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S.C18H18N6OS.CH4O/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;1-2-16-20-8-11-9-24(10-14(11)21-16)18(25)23-17-12(19)5-6-13(22-17)15-4-3-7-26-15;1-2/h3-8H,2,9-10H2,1H3,(H,21,22,25);3-8H,2,9-10,19H2,1H3,(H,22,23,25);2H,1H3.
What are the key properties of N-(3-amino-6-thiophen-2-yl-2-pyridinyl)-2-ethyl-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;methanol?
N-(3-amino-6-thiophen-2-yl-2-pyridinyl)-2-ethyl-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;methanol has a molecular weight of 794.92 g/mol, XLogP of 6.52, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-6-thiophen-2-yl-2-pyridinyl)-2-ethyl-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;methanol is sourced from PubChem (CID 167587146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).