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

C22H17N9 — CID 54512552

IUPAC6-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2nc(NCCNc3ccc(C#N)cn3)ncc2-c2cnc[nH]2)cc1
InChIInChI=1S/C22H17N9/c23-9-15-1-4-17(5-2-15)21-18(19-13-25-14-30-19)12-29-22(31-21)27-8-7-26-20-6-3-16(10-24)11-28-20/h1-6,11-14H,7-8H2,(H,25,30)(H,26,28)(H,27,29,31)
InChIKeyYKDXWJDHJQCDKH-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.20
Rot. Bonds7

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

6-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 54512552) has the molecular formula C22H17N9 and a molecular weight of 407.44 g/mol. Its IUPAC name is 6-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile
PubChem CID54512552
Molecular FormulaC22H17N9
Molecular Weight407.44 g/mol
Exact Mass407.16
IUPAC Name6-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2nc(NCCNc3ccc(C#N)cn3)ncc2-c2cnc[nH]2)cc1
InChIInChI=1S/C22H17N9/c23-9-15-1-4-17(5-2-15)21-18(19-13-25-14-30-19)12-29-22(31-21)27-8-7-26-20-6-3-16(10-24)11-28-20/h1-6,11-14H,7-8H2,(H,25,30)(H,26,28)(H,27,29,31)
InChIKeyYKDXWJDHJQCDKH-UHFFFAOYSA-N
XLogP3.20
TPSA138.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 54512552) is 6-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile is N#Cc1ccc(-c2nc(NCCNc3ccc(C#N)cn3)ncc2-c2cnc[nH]2)cc1.
What is the InChIKey of 6-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile?
The InChIKey is YKDXWJDHJQCDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N9/c23-9-15-1-4-17(5-2-15)21-18(19-13-25-14-30-19)12-29-22(31-21)27-8-7-26-20-6-3-16(10-24)11-28-20/h1-6,11-14H,7-8H2,(H,25,30)(H,26,28)(H,27,29,31).
What are the key properties of 6-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile?
6-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 407.44 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 54512552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).