6-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile

C21H17ClN8 — CID 22142669

IUPAC6-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccccc3Cl)n2)nc1
InChIInChI=1S/C21H17ClN8/c22-17-4-2-1-3-15(17)19-16(20-25-8-9-26-20)13-29-21(30-19)27-10-7-24-18-6-5-14(11-23)12-28-18/h1-6,8-9,12-13H,7,10H2,(H,24,28)(H,25,26)(H,27,29,30)
InChIKeyCHRFSLIPSDWPGA-UHFFFAOYSA-N
MW416.88 g/mol
LogP3.98
Rot. Bonds7

About 6-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile

6-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 22142669) has the molecular formula C21H17ClN8 and a molecular weight of 416.88 g/mol. Its IUPAC name is 6-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile
PubChem CID22142669
Molecular FormulaC21H17ClN8
Molecular Weight416.88 g/mol
Exact Mass416.13
IUPAC Name6-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccccc3Cl)n2)nc1
InChIInChI=1S/C21H17ClN8/c22-17-4-2-1-3-15(17)19-16(20-25-8-9-26-20)13-29-21(30-19)27-10-7-24-18-6-5-14(11-23)12-28-18/h1-6,8-9,12-13H,7,10H2,(H,24,28)(H,25,26)(H,27,29,30)
InChIKeyCHRFSLIPSDWPGA-UHFFFAOYSA-N
XLogP3.98
TPSA115.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 22142669) is 6-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile is N#Cc1ccc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccccc3Cl)n2)nc1.
What is the InChIKey of 6-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile?
The InChIKey is CHRFSLIPSDWPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN8/c22-17-4-2-1-3-15(17)19-16(20-25-8-9-26-20)13-29-21(30-19)27-10-7-24-18-6-5-14(11-23)12-28-18/h1-6,8-9,12-13H,7,10H2,(H,24,28)(H,25,26)(H,27,29,30).
What are the key properties of 6-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile?
6-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 416.88 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 22142669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).