2-(2,3-difluoro-5-formylphenyl)-2-methylpropanenitrile;2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine

C28H22F4N8O — CID 145384006

IUPAC2-(2,3-difluoro-5-formylphenyl)-2-methylpropanenitrile;2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine
SMILESCC(C)(C#N)c1cc(C=O)cc(F)c1F.CNc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C17H13F2N7.C11H9F2NO/c1-20-11-5-4-10(18)14(12(11)19)26-16-9(3-2-6-21-16)13-15-17(24-7-22-13)25-8-23-15;1-11(2,6-14)8-3-7(5-15)4-9(12)10(8)13/h2-8,20H,1H3,(H,21,26)(H,22,23,24,25);3-5H,1-2H3
InChIKeyCYDSKKSVBRGYCF-UHFFFAOYSA-N
MW562.53 g/mol
LogP6.06
Rot. Bonds6

About 2-(2,3-difluoro-5-formylphenyl)-2-methylpropanenitrile;2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine

2-(2,3-difluoro-5-formylphenyl)-2-methylpropanenitrile;2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine (PubChem CID 145384006) has the molecular formula C28H22F4N8O and a molecular weight of 562.53 g/mol. Its IUPAC name is 2-(2,3-difluoro-5-formylphenyl)-2-methylpropanenitrile;2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine.

Molecular Properties

Compound Name2-(2,3-difluoro-5-formylphenyl)-2-methylpropanenitrile;2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine
PubChem CID145384006
Molecular FormulaC28H22F4N8O
Molecular Weight562.53 g/mol
Exact Mass562.19
IUPAC Name2-(2,3-difluoro-5-formylphenyl)-2-methylpropanenitrile;2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine
SMILESCC(C)(C#N)c1cc(C=O)cc(F)c1F.CNc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C17H13F2N7.C11H9F2NO/c1-20-11-5-4-10(18)14(12(11)19)26-16-9(3-2-6-21-16)13-15-17(24-7-22-13)25-8-23-15;1-11(2,6-14)8-3-7(5-15)4-9(12)10(8)13/h2-8,20H,1H3,(H,21,26)(H,22,23,24,25);3-5H,1-2H3
InChIKeyCYDSKKSVBRGYCF-UHFFFAOYSA-N
XLogP6.06
TPSA132.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.53
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-5-formylphenyl)-2-methylpropanenitrile;2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine?
The IUPAC name of 2-(2,3-difluoro-5-formylphenyl)-2-methylpropanenitrile;2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine (CID 145384006) is 2-(2,3-difluoro-5-formylphenyl)-2-methylpropanenitrile;2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine.
What is the SMILES notation for 2-(2,3-difluoro-5-formylphenyl)-2-methylpropanenitrile;2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine?
The canonical SMILES for 2-(2,3-difluoro-5-formylphenyl)-2-methylpropanenitrile;2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine is CC(C)(C#N)c1cc(C=O)cc(F)c1F.CNc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F.
What is the InChIKey of 2-(2,3-difluoro-5-formylphenyl)-2-methylpropanenitrile;2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine?
The InChIKey is CYDSKKSVBRGYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N7.C11H9F2NO/c1-20-11-5-4-10(18)14(12(11)19)26-16-9(3-2-6-21-16)13-15-17(24-7-22-13)25-8-23-15;1-11(2,6-14)8-3-7(5-15)4-9(12)10(8)13/h2-8,20H,1H3,(H,21,26)(H,22,23,24,25);3-5H,1-2H3.
What are the key properties of 2-(2,3-difluoro-5-formylphenyl)-2-methylpropanenitrile;2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine?
2-(2,3-difluoro-5-formylphenyl)-2-methylpropanenitrile;2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine has a molecular weight of 562.53 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-5-formylphenyl)-2-methylpropanenitrile;2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine is sourced from PubChem (CID 145384006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).