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

C40H32F4N10O4 — CID 157316495

IUPAC2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
SMILESCc1ncc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1N)C2.Cc1ncc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1[N+](=O)[O-])C2
InChIInChI=1S/C20H15F2N5O3.C20H17F2N5O/c1-11-23-8-12-9-26(10-18(12)24-11)20(28)7-17-19(27(29)30)5-4-16(25-17)14-3-2-13(21)6-15(14)22;1-11-24-8-12-9-27(10-19(12)25-11)20(28)7-18-16(23)4-5-17(26-18)14-3-2-13(21)6-15(14)22/h2-6,8H,7,9-10H2,1H3;2-6,8H,7,9-10,23H2,1H3
InChIKeyBDQQUVPDXGXVOZ-UHFFFAOYSA-N
MW792.75 g/mol
LogP5.91
Rot. Bonds7

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

2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone (PubChem CID 157316495) has the molecular formula C40H32F4N10O4 and a molecular weight of 792.75 g/mol. Its IUPAC name is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone.

Molecular Properties

Compound Name2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
PubChem CID157316495
Molecular FormulaC40H32F4N10O4
Molecular Weight792.75 g/mol
Exact Mass792.25
IUPAC Name2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
SMILESCc1ncc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1N)C2.Cc1ncc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1[N+](=O)[O-])C2
InChIInChI=1S/C20H15F2N5O3.C20H17F2N5O/c1-11-23-8-12-9-26(10-18(12)24-11)20(28)7-17-19(27(29)30)5-4-16(25-17)14-3-2-13(21)6-15(14)22;1-11-24-8-12-9-27(10-19(12)25-11)20(28)7-18-16(23)4-5-17(26-18)14-3-2-13(21)6-15(14)22/h2-6,8H,7,9-10H2,1H3;2-6,8H,7,9-10,23H2,1H3
InChIKeyBDQQUVPDXGXVOZ-UHFFFAOYSA-N
XLogP5.91
TPSA187.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.75
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

4-[4-[6-(2-Fluoro-4-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 132162070
4-[4-[6-(5-Fluoro-3-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 132162072
4-[4-[6-(2-Fluoro-3-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 132162074
US11071730, Example 67
CID 146592363
US11071730, Example 167
CID 146592380
US11071730, Example 28
CID 146639961
US11071730, Example 151
CID 146639965
US11071730, Example 72
CID 146639967
US11071730, Example 32
CID 146639974
US11071730, Example 184
CID 146639977
US11071730, Example 150
CID 146639992
US11071730, Example 139
CID 146640065

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
The IUPAC name of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone (CID 157316495) is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone.
What is the SMILES notation for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
The canonical SMILES for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone is Cc1ncc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1N)C2.Cc1ncc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1[N+](=O)[O-])C2.
What is the InChIKey of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
The InChIKey is BDQQUVPDXGXVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O3.C20H17F2N5O/c1-11-23-8-12-9-26(10-18(12)24-11)20(28)7-17-19(27(29)30)5-4-16(25-17)14-3-2-13(21)6-15(14)22;1-11-24-8-12-9-27(10-19(12)25-11)20(28)7-18-16(23)4-5-17(26-18)14-3-2-13(21)6-15(14)22/h2-6,8H,7,9-10H2,1H3;2-6,8H,7,9-10,23H2,1H3.
What are the key properties of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone has a molecular weight of 792.75 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone is sourced from PubChem (CID 157316495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).