6-[2-[[2-(2-chlorophenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile

C21H16ClN7 — CID 10194322

IUPAC6-[2-[[2-(2-chlorophenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNc2nc(-c3ccccc3Cl)nc3cccnc23)nc1
InChIInChI=1S/C21H16ClN7/c22-16-5-2-1-4-15(16)20-28-17-6-3-9-25-19(17)21(29-20)26-11-10-24-18-8-7-14(12-23)13-27-18/h1-9,13H,10-11H2,(H,24,27)(H,26,28,29)
InChIKeyZDDPCGFSVVFYQL-UHFFFAOYSA-N
MW401.86 g/mol
LogP4.14
Rot. Bonds6

About 6-[2-[[2-(2-chlorophenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile

6-[2-[[2-(2-chlorophenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 10194322) has the molecular formula C21H16ClN7 and a molecular weight of 401.86 g/mol. Its IUPAC name is 6-[2-[[2-(2-chlorophenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[[2-(2-chlorophenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
PubChem CID10194322
Molecular FormulaC21H16ClN7
Molecular Weight401.86 g/mol
Exact Mass401.12
IUPAC Name6-[2-[[2-(2-chlorophenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNc2nc(-c3ccccc3Cl)nc3cccnc23)nc1
InChIInChI=1S/C21H16ClN7/c22-16-5-2-1-4-15(16)20-28-17-6-3-9-25-19(17)21(29-20)26-11-10-24-18-8-7-14(12-23)13-27-18/h1-9,13H,10-11H2,(H,24,27)(H,26,28,29)
InChIKeyZDDPCGFSVVFYQL-UHFFFAOYSA-N
XLogP4.14
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.86
LogP ≤ 54.14
H-Bond Donors ≤ 52
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-[[2-(2-chlorophenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[[2-(2-chlorophenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 10194322) is 6-[2-[[2-(2-chlorophenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[[2-(2-chlorophenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[[2-(2-chlorophenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is N#Cc1ccc(NCCNc2nc(-c3ccccc3Cl)nc3cccnc23)nc1.
What is the InChIKey of 6-[2-[[2-(2-chlorophenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The InChIKey is ZDDPCGFSVVFYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN7/c22-16-5-2-1-4-15(16)20-28-17-6-3-9-25-19(17)21(29-20)26-11-10-24-18-8-7-14(12-23)13-27-18/h1-9,13H,10-11H2,(H,24,27)(H,26,28,29).
What are the key properties of 6-[2-[[2-(2-chlorophenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
6-[2-[[2-(2-chlorophenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 401.86 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-(2-chlorophenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 10194322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).