3-nitroso-6-N-[2-[[7-(3-pyrrolidin-1-ylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine

C22H24N10O — CID 88948157

IUPAC3-nitroso-6-N-[2-[[7-(3-pyrrolidin-1-ylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine
SMILESNc1nc(NCCNc2nc(-c3cccc(N4CCCC4)c3)cc3ncnn23)ccc1N=O
InChIInChI=1S/C22H24N10O/c23-21-17(30-33)6-7-19(29-21)24-8-9-25-22-28-18(13-20-26-14-27-32(20)22)15-4-3-5-16(12-15)31-10-1-2-11-31/h3-7,12-14H,1-2,8-11H2,(H,25,28)(H3,23,24,29)
InChIKeyNJZNVPRZQPJWNE-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.29
Rot. Bonds8

About 3-nitroso-6-N-[2-[[7-(3-pyrrolidin-1-ylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine

3-nitroso-6-N-[2-[[7-(3-pyrrolidin-1-ylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine (PubChem CID 88948157) has the molecular formula C22H24N10O and a molecular weight of 444.50 g/mol. Its IUPAC name is 3-nitroso-6-N-[2-[[7-(3-pyrrolidin-1-ylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine.

Molecular Properties

Compound Name3-nitroso-6-N-[2-[[7-(3-pyrrolidin-1-ylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine
PubChem CID88948157
Molecular FormulaC22H24N10O
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Name3-nitroso-6-N-[2-[[7-(3-pyrrolidin-1-ylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine
SMILESNc1nc(NCCNc2nc(-c3cccc(N4CCCC4)c3)cc3ncnn23)ccc1N=O
InChIInChI=1S/C22H24N10O/c23-21-17(30-33)6-7-19(29-21)24-8-9-25-22-28-18(13-20-26-14-27-32(20)22)15-4-3-5-16(12-15)31-10-1-2-11-31/h3-7,12-14H,1-2,8-11H2,(H,25,28)(H3,23,24,29)
InChIKeyNJZNVPRZQPJWNE-UHFFFAOYSA-N
XLogP3.29
TPSA138.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-nitroso-6-N-[2-[[7-(3-pyrrolidin-1-ylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-nitroso-6-N-[2-[[7-(3-pyrrolidin-1-ylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine?
The IUPAC name of 3-nitroso-6-N-[2-[[7-(3-pyrrolidin-1-ylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine (CID 88948157) is 3-nitroso-6-N-[2-[[7-(3-pyrrolidin-1-ylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine.
What is the SMILES notation for 3-nitroso-6-N-[2-[[7-(3-pyrrolidin-1-ylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine?
The canonical SMILES for 3-nitroso-6-N-[2-[[7-(3-pyrrolidin-1-ylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine is Nc1nc(NCCNc2nc(-c3cccc(N4CCCC4)c3)cc3ncnn23)ccc1N=O.
What is the InChIKey of 3-nitroso-6-N-[2-[[7-(3-pyrrolidin-1-ylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine?
The InChIKey is NJZNVPRZQPJWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N10O/c23-21-17(30-33)6-7-19(29-21)24-8-9-25-22-28-18(13-20-26-14-27-32(20)22)15-4-3-5-16(12-15)31-10-1-2-11-31/h3-7,12-14H,1-2,8-11H2,(H,25,28)(H3,23,24,29).
What are the key properties of 3-nitroso-6-N-[2-[[7-(3-pyrrolidin-1-ylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine?
3-nitroso-6-N-[2-[[7-(3-pyrrolidin-1-ylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine has a molecular weight of 444.50 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitroso-6-N-[2-[[7-(3-pyrrolidin-1-ylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine is sourced from PubChem (CID 88948157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).