2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone

C36H32N10O4S2 — CID 167552119

IUPAC2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone
SMILESCc1ncc2c(n1)CN(C(=O)Cc1nc(-c3cccs3)ccc1N)C2.Cc1ncc2c(n1)CN(C(=O)Cc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2
InChIInChI=1S/C18H15N5O3S.C18H17N5OS/c1-11-19-8-12-9-22(10-15(12)20-11)18(24)7-14-16(23(25)26)5-4-13(21-14)17-3-2-6-27-17;1-11-20-8-12-9-23(10-16(12)21-11)18(24)7-15-13(19)4-5-14(22-15)17-3-2-6-25-17/h2-6,8H,7,9-10H2,1H3;2-6,8H,7,9-10,19H2,1H3
InChIKeyCNVOGPPRRZOEPM-UHFFFAOYSA-N
MW732.85 g/mol
LogP5.48
Rot. Bonds7

About 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone

2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone (PubChem CID 167552119) has the molecular formula C36H32N10O4S2 and a molecular weight of 732.85 g/mol. Its IUPAC name is 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone
PubChem CID167552119
Molecular FormulaC36H32N10O4S2
Molecular Weight732.85 g/mol
Exact Mass732.20
IUPAC Name2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone
SMILESCc1ncc2c(n1)CN(C(=O)Cc1nc(-c3cccs3)ccc1N)C2.Cc1ncc2c(n1)CN(C(=O)Cc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2
InChIInChI=1S/C18H15N5O3S.C18H17N5OS/c1-11-19-8-12-9-22(10-15(12)20-11)18(24)7-14-16(23(25)26)5-4-13(21-14)17-3-2-6-27-17;1-11-20-8-12-9-23(10-16(12)21-11)18(24)7-15-13(19)4-5-14(22-15)17-3-2-6-25-17/h2-6,8H,7,9-10H2,1H3;2-6,8H,7,9-10,19H2,1H3
InChIKeyCNVOGPPRRZOEPM-UHFFFAOYSA-N
XLogP5.48
TPSA187.12 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.85
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone?
The IUPAC name of 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone (CID 167552119) is 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone.
What is the SMILES notation for 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone?
The canonical SMILES for 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone is Cc1ncc2c(n1)CN(C(=O)Cc1nc(-c3cccs3)ccc1N)C2.Cc1ncc2c(n1)CN(C(=O)Cc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2.
What is the InChIKey of 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone?
The InChIKey is CNVOGPPRRZOEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S.C18H17N5OS/c1-11-19-8-12-9-22(10-15(12)20-11)18(24)7-14-16(23(25)26)5-4-13(21-14)17-3-2-6-27-17;1-11-20-8-12-9-23(10-16(12)21-11)18(24)7-15-13(19)4-5-14(22-15)17-3-2-6-25-17/h2-6,8H,7,9-10H2,1H3;2-6,8H,7,9-10,19H2,1H3.
What are the key properties of 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone?
2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone has a molecular weight of 732.85 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone is sourced from PubChem (CID 167552119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).