5-[[4-[(2S)-aziridin-2-yl]-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(methylamino)pyridine-3-carbonitrile

C19H20N10 — CID 89010076

IUPAC5-[[4-[(2S)-aziridin-2-yl]-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(methylamino)pyridine-3-carbonitrile
SMILESCNc1nc(NC)c(/N=N/c2c([C@H]3CN3)cnn2-c2ccccn2)c(C)c1C#N
InChIInChI=1S/C19H20N10/c1-11-12(8-20)17(21-2)26-18(22-3)16(11)27-28-19-13(14-10-24-14)9-25-29(19)15-6-4-5-7-23-15/h4-7,9,14,24H,10H2,1-3H3,(H2,21,22,26)/b28-27+/t14-/m1/s1
InChIKeyRMKJFTHKJKAFHM-ZGYKPZRGSA-N
MW388.44 g/mol
LogP2.99
Rot. Bonds6

About 5-[[4-[(2S)-aziridin-2-yl]-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(methylamino)pyridine-3-carbonitrile

5-[[4-[(2S)-aziridin-2-yl]-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(methylamino)pyridine-3-carbonitrile (PubChem CID 89010076) has the molecular formula C19H20N10 and a molecular weight of 388.44 g/mol. Its IUPAC name is 5-[[4-[(2S)-aziridin-2-yl]-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(methylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-[(2S)-aziridin-2-yl]-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(methylamino)pyridine-3-carbonitrile
PubChem CID89010076
Molecular FormulaC19H20N10
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name5-[[4-[(2S)-aziridin-2-yl]-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(methylamino)pyridine-3-carbonitrile
SMILESCNc1nc(NC)c(/N=N/c2c([C@H]3CN3)cnn2-c2ccccn2)c(C)c1C#N
InChIInChI=1S/C19H20N10/c1-11-12(8-20)17(21-2)26-18(22-3)16(11)27-28-19-13(14-10-24-14)9-25-29(19)15-6-4-5-7-23-15/h4-7,9,14,24H,10H2,1-3H3,(H2,21,22,26)/b28-27+/t14-/m1/s1
InChIKeyRMKJFTHKJKAFHM-ZGYKPZRGSA-N
XLogP2.99
TPSA138.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2S)-aziridin-2-yl]-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(methylamino)pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-[(2S)-aziridin-2-yl]-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(methylamino)pyridine-3-carbonitrile (CID 89010076) is 5-[[4-[(2S)-aziridin-2-yl]-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(methylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-[(2S)-aziridin-2-yl]-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(methylamino)pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-[(2S)-aziridin-2-yl]-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(methylamino)pyridine-3-carbonitrile is CNc1nc(NC)c(/N=N/c2c([C@H]3CN3)cnn2-c2ccccn2)c(C)c1C#N.
What is the InChIKey of 5-[[4-[(2S)-aziridin-2-yl]-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(methylamino)pyridine-3-carbonitrile?
The InChIKey is RMKJFTHKJKAFHM-ZGYKPZRGSA-N. The full InChI is InChI=1S/C19H20N10/c1-11-12(8-20)17(21-2)26-18(22-3)16(11)27-28-19-13(14-10-24-14)9-25-29(19)15-6-4-5-7-23-15/h4-7,9,14,24H,10H2,1-3H3,(H2,21,22,26)/b28-27+/t14-/m1/s1.
What are the key properties of 5-[[4-[(2S)-aziridin-2-yl]-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(methylamino)pyridine-3-carbonitrile?
5-[[4-[(2S)-aziridin-2-yl]-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(methylamino)pyridine-3-carbonitrile has a molecular weight of 388.44 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2S)-aziridin-2-yl]-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(methylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 89010076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).