2-[methyl-[2-(methylamino)-7H-purin-6-yl]amino]benzonitrile

C14H13N7 — CID 114785699

IUPAC2-[methyl-[2-(methylamino)-7H-purin-6-yl]amino]benzonitrile
SMILESCNc1nc(N(C)c2ccccc2C#N)c2[nH]cnc2n1
InChIInChI=1S/C14H13N7/c1-16-14-19-12-11(17-8-18-12)13(20-14)21(2)10-6-4-3-5-9(10)7-15/h3-6,8H,1-2H3,(H2,16,17,18,19,20)
InChIKeyMTDRFBVGHBIESR-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.03
Rot. Bonds3

About 2-[methyl-[2-(methylamino)-7H-purin-6-yl]amino]benzonitrile

2-[methyl-[2-(methylamino)-7H-purin-6-yl]amino]benzonitrile (PubChem CID 114785699) has the molecular formula C14H13N7 and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-[methyl-[2-(methylamino)-7H-purin-6-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[methyl-[2-(methylamino)-7H-purin-6-yl]amino]benzonitrile
PubChem CID114785699
Molecular FormulaC14H13N7
Molecular Weight279.31 g/mol
Exact Mass279.12
IUPAC Name2-[methyl-[2-(methylamino)-7H-purin-6-yl]amino]benzonitrile
SMILESCNc1nc(N(C)c2ccccc2C#N)c2[nH]cnc2n1
InChIInChI=1S/C14H13N7/c1-16-14-19-12-11(17-8-18-12)13(20-14)21(2)10-6-4-3-5-9(10)7-15/h3-6,8H,1-2H3,(H2,16,17,18,19,20)
InChIKeyMTDRFBVGHBIESR-UHFFFAOYSA-N
XLogP2.03
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-chloro-7H-purin-6-yl)-methylamino]benzonitrile
CID 104697441
2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile
CID 80852558
6-N,6-N-diethyl-2-N-methyl-7H-purine-2,6-diamine
CID 114783569
6-N-(2,2-dimethylpropyl)-2-N,6-N-dimethyl-7H-purine-2,6-diamine
CID 114784841
6-N-(furan-2-ylmethyl)-2-N,6-N-dimethyl-7H-purine-2,6-diamine
CID 114783888
5-[methyl-[2-(methylamino)-7H-purin-6-yl]amino]pentan-1-ol
CID 107207561
2-N-methyl-6-N-(2-methylphenyl)-7H-purine-2,6-diamine
CID 114783343
2-N,6-N-dimethyl-6-N-(1-methylpiperidin-4-yl)-7H-purine-2,6-diamine
CID 114783544
2-N,6-N-dimethyl-6-N-(1-methylsulfanylbutan-2-yl)-7H-purine-2,6-diamine
CID 114786019
2-N,6-N-dimethyl-6-N-(oxan-4-ylmethyl)-7H-purine-2,6-diamine
CID 114785237
2-N,6-N-dimethyl-6-N-[(1-methylpiperidin-4-yl)methyl]-7H-purine-2,6-diamine
CID 114785144
N-methyl-6-(3-phenylpropoxy)-7H-purin-2-amine
CID 114787552

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(methylamino)-7H-purin-6-yl]amino]benzonitrile?
The IUPAC name of 2-[methyl-[2-(methylamino)-7H-purin-6-yl]amino]benzonitrile (CID 114785699) is 2-[methyl-[2-(methylamino)-7H-purin-6-yl]amino]benzonitrile.
What is the SMILES notation for 2-[methyl-[2-(methylamino)-7H-purin-6-yl]amino]benzonitrile?
The canonical SMILES for 2-[methyl-[2-(methylamino)-7H-purin-6-yl]amino]benzonitrile is CNc1nc(N(C)c2ccccc2C#N)c2[nH]cnc2n1.
What is the InChIKey of 2-[methyl-[2-(methylamino)-7H-purin-6-yl]amino]benzonitrile?
The InChIKey is MTDRFBVGHBIESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7/c1-16-14-19-12-11(17-8-18-12)13(20-14)21(2)10-6-4-3-5-9(10)7-15/h3-6,8H,1-2H3,(H2,16,17,18,19,20).
What are the key properties of 2-[methyl-[2-(methylamino)-7H-purin-6-yl]amino]benzonitrile?
2-[methyl-[2-(methylamino)-7H-purin-6-yl]amino]benzonitrile has a molecular weight of 279.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(methylamino)-7H-purin-6-yl]amino]benzonitrile is sourced from PubChem (CID 114785699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).