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

C17H15N7 — CID 130321893

IUPAC1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine
SMILESCNc1cccc(Nc2ncccc2-c2ncnc3nc[nH]c23)c1
InChIInChI=1S/C17H15N7/c1-18-11-4-2-5-12(8-11)24-16-13(6-3-7-19-16)14-15-17(22-9-20-14)23-10-21-15/h2-10,18H,1H3,(H,19,24)(H,20,21,22,23)
InChIKeyIFTOUBOSSZWABM-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.20
Rot. Bonds4

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

1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine (PubChem CID 130321893) has the molecular formula C17H15N7 and a molecular weight of 317.36 g/mol. Its IUPAC name is 1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine
PubChem CID130321893
Molecular FormulaC17H15N7
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Name1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine
SMILESCNc1cccc(Nc2ncccc2-c2ncnc3nc[nH]c23)c1
InChIInChI=1S/C17H15N7/c1-18-11-4-2-5-12(8-11)24-16-13(6-3-7-19-16)14-15-17(22-9-20-14)23-10-21-15/h2-10,18H,1H3,(H,19,24)(H,20,21,22,23)
InChIKeyIFTOUBOSSZWABM-UHFFFAOYSA-N
XLogP3.20
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine?
The IUPAC name of 1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine (CID 130321893) is 1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine is CNc1cccc(Nc2ncccc2-c2ncnc3nc[nH]c23)c1.
What is the InChIKey of 1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine?
The InChIKey is IFTOUBOSSZWABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7/c1-18-11-4-2-5-12(8-11)24-16-13(6-3-7-19-16)14-15-17(22-9-20-14)23-10-21-15/h2-10,18H,1H3,(H,19,24)(H,20,21,22,23).
What are the key properties of 1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine?
1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine has a molecular weight of 317.36 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine is sourced from PubChem (CID 130321893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).