4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine

C18H17N7O — CID 130321821

IUPAC4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine
SMILESCNc1ccc(OC)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1
InChIInChI=1S/C18H17N7O/c1-19-11-5-6-14(26-2)13(8-11)25-17-12(4-3-7-20-17)15-16-18(23-9-21-15)24-10-22-16/h3-10,19H,1-2H3,(H,20,25)(H,21,22,23,24)
InChIKeyYSVVPYKETHMTGV-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.21
Rot. Bonds5

About 4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine

4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine (PubChem CID 130321821) has the molecular formula C18H17N7O and a molecular weight of 347.38 g/mol. Its IUPAC name is 4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine
PubChem CID130321821
Molecular FormulaC18H17N7O
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine
SMILESCNc1ccc(OC)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1
InChIInChI=1S/C18H17N7O/c1-19-11-5-6-14(26-2)13(8-11)25-17-12(4-3-7-20-17)15-16-18(23-9-21-15)24-10-22-16/h3-10,19H,1-2H3,(H,20,25)(H,21,22,23,24)
InChIKeyYSVVPYKETHMTGV-UHFFFAOYSA-N
XLogP3.21
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine?
The IUPAC name of 4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine (CID 130321821) is 4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine.
What is the SMILES notation for 4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine?
The canonical SMILES for 4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine is CNc1ccc(OC)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1.
What is the InChIKey of 4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine?
The InChIKey is YSVVPYKETHMTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O/c1-19-11-5-6-14(26-2)13(8-11)25-17-12(4-3-7-20-17)15-16-18(23-9-21-15)24-10-22-16/h3-10,19H,1-2H3,(H,20,25)(H,21,22,23,24).
What are the key properties of 4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine?
4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine has a molecular weight of 347.38 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine is sourced from PubChem (CID 130321821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).