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

C21H16F2N8OS — CID 145383993

IUPAC2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;1,3-thiazole-5-carbaldehyde
SMILESCNc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F.O=Cc1cncs1
InChIInChI=1S/C17H13F2N7.C4H3NOS/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;6-2-4-1-5-3-7-4/h2-8,20H,1H3,(H,21,26)(H,22,23,24,25);1-3H
InChIKeyRQMNIJSIKZZCIR-UHFFFAOYSA-N
MW466.48 g/mol
LogP4.43
Rot. Bonds5

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

2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;1,3-thiazole-5-carbaldehyde (PubChem CID 145383993) has the molecular formula C21H16F2N8OS and a molecular weight of 466.48 g/mol. Its IUPAC name is 2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;1,3-thiazole-5-carbaldehyde
PubChem CID145383993
Molecular FormulaC21H16F2N8OS
Molecular Weight466.48 g/mol
Exact Mass466.11
IUPAC Name2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;1,3-thiazole-5-carbaldehyde
SMILESCNc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F.O=Cc1cncs1
InChIInChI=1S/C17H13F2N7.C4H3NOS/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;6-2-4-1-5-3-7-4/h2-8,20H,1H3,(H,21,26)(H,22,23,24,25);1-3H
InChIKeyRQMNIJSIKZZCIR-UHFFFAOYSA-N
XLogP4.43
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;1,3-thiazole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-sulfonamide
CID 127046080
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-fluorobenzenesulfonamide
CID 127047050
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]cyclopentanesulfonamide
CID 127047243
2-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide
CID 57343764
1-cyclopropyl-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]methanesulfonamide
CID 127046446
3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide
CID 57343974
(3S)-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-hydroxypyrrolidine-1-sulfonamide
CID 127046082
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 57343868
1-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
CID 130321835
1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine
CID 130321893
3,5-difluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 139548472

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;1,3-thiazole-5-carbaldehyde (CID 145383993) is 2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;1,3-thiazole-5-carbaldehyde is CNc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F.O=Cc1cncs1.
What is the InChIKey of 2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;1,3-thiazole-5-carbaldehyde?
The InChIKey is RQMNIJSIKZZCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N7.C4H3NOS/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;6-2-4-1-5-3-7-4/h2-8,20H,1H3,(H,21,26)(H,22,23,24,25);1-3H.
What are the key properties of 2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;1,3-thiazole-5-carbaldehyde?
2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;1,3-thiazole-5-carbaldehyde has a molecular weight of 466.48 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 145383993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).