3-[9-[4-(chloromethyl)phenyl]purin-8-yl]pyridin-2-amine

C17H13ClN6 — CID 171495281

IUPAC3-[9-[4-(chloromethyl)phenyl]purin-8-yl]pyridin-2-amine
SMILESNc1ncccc1-c1nc2cncnc2n1-c1ccc(CCl)cc1
InChIInChI=1S/C17H13ClN6/c18-8-11-3-5-12(6-4-11)24-16(13-2-1-7-21-15(13)19)23-14-9-20-10-22-17(14)24/h1-7,9-10H,8H2,(H2,19,21)
InChIKeyDWGIOCLRKJFDBW-UHFFFAOYSA-N
MW336.79 g/mol
LogP3.20
Rot. Bonds3

About 3-[9-[4-(chloromethyl)phenyl]purin-8-yl]pyridin-2-amine

3-[9-[4-(chloromethyl)phenyl]purin-8-yl]pyridin-2-amine (PubChem CID 171495281) has the molecular formula C17H13ClN6 and a molecular weight of 336.79 g/mol. Its IUPAC name is 3-[9-[4-(chloromethyl)phenyl]purin-8-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[9-[4-(chloromethyl)phenyl]purin-8-yl]pyridin-2-amine
PubChem CID171495281
Molecular FormulaC17H13ClN6
Molecular Weight336.79 g/mol
Exact Mass336.09
IUPAC Name3-[9-[4-(chloromethyl)phenyl]purin-8-yl]pyridin-2-amine
SMILESNc1ncccc1-c1nc2cncnc2n1-c1ccc(CCl)cc1
InChIInChI=1S/C17H13ClN6/c18-8-11-3-5-12(6-4-11)24-16(13-2-1-7-21-15(13)19)23-14-9-20-10-22-17(14)24/h1-7,9-10H,8H2,(H2,19,21)
InChIKeyDWGIOCLRKJFDBW-UHFFFAOYSA-N
XLogP3.20
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-(chloromethyl)phenyl]-5-pyridin-3-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171493895
2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 171495483
3-[3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine
CID 171493911
2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]-N-(trideuteriomethyl)imidazo[4,5-b]pyridin-5-amine
CID 171599395
3-[3-[4-(chloromethyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethene
CID 171103414
3-[3-[4-(chloromethyl)phenyl]-5-(4-methyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171496157
3-[3-[4-(chloromethyl)phenyl]-5-(5-propan-2-yl-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 177317072
8-(2-amino-3-pyridinyl)-9-[4-(chloromethyl)phenyl]-1H-purin-6-one
CID 171495354
3-[3-(4-propylphenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 170204603
5-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2-carbonitrile
CID 171494572
3-[3-[4-(aminomethyl)phenyl]-6-methylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;hydrochloride
CID 67304551
3-[3-[4-(chloromethyl)phenyl]-5-[5-(difluoromethoxy)pyrazin-2-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 177316904

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-(chloromethyl)phenyl]purin-8-yl]pyridin-2-amine?
The IUPAC name of 3-[9-[4-(chloromethyl)phenyl]purin-8-yl]pyridin-2-amine (CID 171495281) is 3-[9-[4-(chloromethyl)phenyl]purin-8-yl]pyridin-2-amine.
What is the SMILES notation for 3-[9-[4-(chloromethyl)phenyl]purin-8-yl]pyridin-2-amine?
The canonical SMILES for 3-[9-[4-(chloromethyl)phenyl]purin-8-yl]pyridin-2-amine is Nc1ncccc1-c1nc2cncnc2n1-c1ccc(CCl)cc1.
What is the InChIKey of 3-[9-[4-(chloromethyl)phenyl]purin-8-yl]pyridin-2-amine?
The InChIKey is DWGIOCLRKJFDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6/c18-8-11-3-5-12(6-4-11)24-16(13-2-1-7-21-15(13)19)23-14-9-20-10-22-17(14)24/h1-7,9-10H,8H2,(H2,19,21).
What are the key properties of 3-[9-[4-(chloromethyl)phenyl]purin-8-yl]pyridin-2-amine?
3-[9-[4-(chloromethyl)phenyl]purin-8-yl]pyridin-2-amine has a molecular weight of 336.79 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-(chloromethyl)phenyl]purin-8-yl]pyridin-2-amine is sourced from PubChem (CID 171495281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).