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

C37H34N10O7S2 — CID 160955846

IUPACmethanol;bis(1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone)
SMILESCO.Cc1ncc2c(n1)CN(C(=O)Cc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2.Cc1ncc2c(n1)CN(C(=O)Cc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2
InChIInChI=1S/2C18H15N5O3S.CH4O/c2*1-11-19-8-12-9-22(10-15(12)20-11)18(24)7-14-16(23(25)26)5-4-13(21-14)17-3-2-6-27-17;1-2/h2*2-6,8H,7,9-10H2,1H3;2H,1H3
InChIKeySWJJSIQZUQOQTB-UHFFFAOYSA-N
MW794.88 g/mol
LogP5.41
Rot. Bonds8

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

methanol;bis(1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone) (PubChem CID 160955846) has the molecular formula C37H34N10O7S2 and a molecular weight of 794.88 g/mol. Its IUPAC name is methanol;bis(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 Namemethanol;bis(1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone)
PubChem CID160955846
Molecular FormulaC37H34N10O7S2
Molecular Weight794.88 g/mol
Exact Mass794.21
IUPAC Namemethanol;bis(1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone)
SMILESCO.Cc1ncc2c(n1)CN(C(=O)Cc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2.Cc1ncc2c(n1)CN(C(=O)Cc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2
InChIInChI=1S/2C18H15N5O3S.CH4O/c2*1-11-19-8-12-9-22(10-15(12)20-11)18(24)7-14-16(23(25)26)5-4-13(21-14)17-3-2-6-27-17;1-2/h2*2-6,8H,7,9-10H2,1H3;2H,1H3
InChIKeySWJJSIQZUQOQTB-UHFFFAOYSA-N
XLogP5.41
TPSA224.47 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.88
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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 methanol;bis(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 methanol;bis(1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone) (CID 160955846) is methanol;bis(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 methanol;bis(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 methanol;bis(1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone) is CO.Cc1ncc2c(n1)CN(C(=O)Cc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2.Cc1ncc2c(n1)CN(C(=O)Cc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2.
What is the InChIKey of methanol;bis(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 SWJJSIQZUQOQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15N5O3S.CH4O/c2*1-11-19-8-12-9-22(10-15(12)20-11)18(24)7-14-16(23(25)26)5-4-13(21-14)17-3-2-6-27-17;1-2/h2*2-6,8H,7,9-10H2,1H3;2H,1H3.
What are the key properties of methanol;bis(1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone)?
methanol;bis(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 794.88 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;bis(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 160955846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).