N-(3-chloro-4-fluorophenyl)-7-methylpurin-2-amine

C12H9ClFN5 — CID 167986934

IUPACN-(3-chloro-4-fluorophenyl)-7-methylpurin-2-amine
SMILESCn1cnc2nc(Nc3ccc(F)c(Cl)c3)ncc21
InChIInChI=1S/C12H9ClFN5/c1-19-6-16-11-10(19)5-15-12(18-11)17-7-2-3-9(14)8(13)4-7/h2-6H,1H3,(H,15,17,18)
InChIKeyFFXYJASEGBENQR-UHFFFAOYSA-N
MW277.69 g/mol
LogP2.90
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-7-methylpurin-2-amine

N-(3-chloro-4-fluorophenyl)-7-methylpurin-2-amine (PubChem CID 167986934) has the molecular formula C12H9ClFN5 and a molecular weight of 277.69 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methylpurin-2-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-methylpurin-2-amine
PubChem CID167986934
Molecular FormulaC12H9ClFN5
Molecular Weight277.69 g/mol
Exact Mass277.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-methylpurin-2-amine
SMILESCn1cnc2nc(Nc3ccc(F)c(Cl)c3)ncc21
InChIInChI=1S/C12H9ClFN5/c1-19-6-16-11-10(19)5-15-12(18-11)17-7-2-3-9(14)8(13)4-7/h2-6H,1H3,(H,15,17,18)
InChIKeyFFXYJASEGBENQR-UHFFFAOYSA-N
XLogP2.90
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.69
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-amine
CID 63208281
2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbonitrile
CID 107543559
6-bromo-N-(3-chloro-4-fluorophenyl)quinazolin-2-amine;hydrochloride
CID 142637448
N-(3-chloro-4-fluorophenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884544
N-(3-chloro-4-fluorophenyl)-4,6-dimethoxy-1,3,5-triazin-2-amine
CID 62861592
2-(3-chloro-4-fluoroanilino)-N,N-diethylpyrimidine-4-carboxamide
CID 109310867
4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904136
4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride
CID 86624104
2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbothioamide
CID 107546513
azane;4-N-(3-chloro-4-fluorophenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine
CID 145468383
N-(3-chloro-4-fluorophenyl)pyridin-2-amine
CID 28829534
N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 59354098

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methylpurin-2-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methylpurin-2-amine (CID 167986934) is N-(3-chloro-4-fluorophenyl)-7-methylpurin-2-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methylpurin-2-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methylpurin-2-amine is Cn1cnc2nc(Nc3ccc(F)c(Cl)c3)ncc21.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methylpurin-2-amine?
The InChIKey is FFXYJASEGBENQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN5/c1-19-6-16-11-10(19)5-15-12(18-11)17-7-2-3-9(14)8(13)4-7/h2-6H,1H3,(H,15,17,18).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methylpurin-2-amine?
N-(3-chloro-4-fluorophenyl)-7-methylpurin-2-amine has a molecular weight of 277.69 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-methylpurin-2-amine is sourced from PubChem (CID 167986934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).