4-[2-(dimethylamino)ethylamino]-9H-pyrimido[4,5-b]indole-7-carbonitrile

C15H16N6 — CID 59447948

IUPAC4-[2-(dimethylamino)ethylamino]-9H-pyrimido[4,5-b]indole-7-carbonitrile
SMILESCN(C)CCNc1ncnc2[nH]c3cc(C#N)ccc3c12
InChIInChI=1S/C15H16N6/c1-21(2)6-5-17-14-13-11-4-3-10(8-16)7-12(11)20-15(13)19-9-18-14/h3-4,7,9H,5-6H2,1-2H3,(H2,17,18,19,20)
InChIKeyJJJYTYHSZMIYSH-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.96
Rot. Bonds4

About 4-[2-(dimethylamino)ethylamino]-9H-pyrimido[4,5-b]indole-7-carbonitrile

4-[2-(dimethylamino)ethylamino]-9H-pyrimido[4,5-b]indole-7-carbonitrile (PubChem CID 59447948) has the molecular formula C15H16N6 and a molecular weight of 280.34 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethylamino]-9H-pyrimido[4,5-b]indole-7-carbonitrile.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethylamino]-9H-pyrimido[4,5-b]indole-7-carbonitrile
PubChem CID59447948
Molecular FormulaC15H16N6
Molecular Weight280.34 g/mol
Exact Mass280.14
IUPAC Name4-[2-(dimethylamino)ethylamino]-9H-pyrimido[4,5-b]indole-7-carbonitrile
SMILESCN(C)CCNc1ncnc2[nH]c3cc(C#N)ccc3c12
InChIInChI=1S/C15H16N6/c1-21(2)6-5-17-14-13-11-4-3-10(8-16)7-12(11)20-15(13)19-9-18-14/h3-4,7,9H,5-6H2,1-2H3,(H2,17,18,19,20)
InChIKeyJJJYTYHSZMIYSH-UHFFFAOYSA-N
XLogP1.96
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethylamino]-9H-pyrimido[4,5-b]indole-7-carbonitrile?
The IUPAC name of 4-[2-(dimethylamino)ethylamino]-9H-pyrimido[4,5-b]indole-7-carbonitrile (CID 59447948) is 4-[2-(dimethylamino)ethylamino]-9H-pyrimido[4,5-b]indole-7-carbonitrile.
What is the SMILES notation for 4-[2-(dimethylamino)ethylamino]-9H-pyrimido[4,5-b]indole-7-carbonitrile?
The canonical SMILES for 4-[2-(dimethylamino)ethylamino]-9H-pyrimido[4,5-b]indole-7-carbonitrile is CN(C)CCNc1ncnc2[nH]c3cc(C#N)ccc3c12.
What is the InChIKey of 4-[2-(dimethylamino)ethylamino]-9H-pyrimido[4,5-b]indole-7-carbonitrile?
The InChIKey is JJJYTYHSZMIYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6/c1-21(2)6-5-17-14-13-11-4-3-10(8-16)7-12(11)20-15(13)19-9-18-14/h3-4,7,9H,5-6H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 4-[2-(dimethylamino)ethylamino]-9H-pyrimido[4,5-b]indole-7-carbonitrile?
4-[2-(dimethylamino)ethylamino]-9H-pyrimido[4,5-b]indole-7-carbonitrile has a molecular weight of 280.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethylamino]-9H-pyrimido[4,5-b]indole-7-carbonitrile is sourced from PubChem (CID 59447948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).