6-(2-aminopyrimidin-5-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile

C22H18N6 — CID 164556433

IUPAC6-(2-aminopyrimidin-5-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile
SMILESCC(Nc1c(C#N)cnc2ccc(-c3cnc(N)nc3)cc12)c1ccccc1
InChIInChI=1S/C22H18N6/c1-14(15-5-3-2-4-6-15)28-21-17(10-23)11-25-20-8-7-16(9-19(20)21)18-12-26-22(24)27-13-18/h2-9,11-14H,1H3,(H,25,28)(H2,24,26,27)
InChIKeyUQTJNUFTALPBOP-UHFFFAOYSA-N
MW366.43 g/mol
LogP4.32
Rot. Bonds4

About 6-(2-aminopyrimidin-5-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile

6-(2-aminopyrimidin-5-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile (PubChem CID 164556433) has the molecular formula C22H18N6 and a molecular weight of 366.43 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-5-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-(2-aminopyrimidin-5-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile
PubChem CID164556433
Molecular FormulaC22H18N6
Molecular Weight366.43 g/mol
Exact Mass366.16
IUPAC Name6-(2-aminopyrimidin-5-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile
SMILESCC(Nc1c(C#N)cnc2ccc(-c3cnc(N)nc3)cc12)c1ccccc1
InChIInChI=1S/C22H18N6/c1-14(15-5-3-2-4-6-15)28-21-17(10-23)11-25-20-8-7-16(9-19(20)21)18-12-26-22(24)27-13-18/h2-9,11-14H,1H3,(H,25,28)(H2,24,26,27)
InChIKeyUQTJNUFTALPBOP-UHFFFAOYSA-N
XLogP4.32
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopyrimidin-5-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile?
The IUPAC name of 6-(2-aminopyrimidin-5-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile (CID 164556433) is 6-(2-aminopyrimidin-5-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 6-(2-aminopyrimidin-5-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile?
The canonical SMILES for 6-(2-aminopyrimidin-5-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile is CC(Nc1c(C#N)cnc2ccc(-c3cnc(N)nc3)cc12)c1ccccc1.
What is the InChIKey of 6-(2-aminopyrimidin-5-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile?
The InChIKey is UQTJNUFTALPBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6/c1-14(15-5-3-2-4-6-15)28-21-17(10-23)11-25-20-8-7-16(9-19(20)21)18-12-26-22(24)27-13-18/h2-9,11-14H,1H3,(H,25,28)(H2,24,26,27).
What are the key properties of 6-(2-aminopyrimidin-5-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile?
6-(2-aminopyrimidin-5-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile has a molecular weight of 366.43 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopyrimidin-5-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 164556433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).