2-[(6-hydroxy-6-methylheptyl)amino]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile

C19H28N6O — CID 54586639

IUPAC2-[(6-hydroxy-6-methylheptyl)amino]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile
SMILESCc1cc(Nc2cc(C)c(C#N)c(NCCCCCC(C)(C)O)n2)n[nH]1
InChIInChI=1S/C19H28N6O/c1-13-10-16(22-17-11-14(2)24-25-17)23-18(15(13)12-20)21-9-7-5-6-8-19(3,4)26/h10-11,26H,5-9H2,1-4H3,(H3,21,22,23,24,25)
InChIKeyPKQCUGMTXSBKHJ-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.78
Rot. Bonds9

About 2-[(6-hydroxy-6-methylheptyl)amino]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile

2-[(6-hydroxy-6-methylheptyl)amino]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile (PubChem CID 54586639) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[(6-hydroxy-6-methylheptyl)amino]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(6-hydroxy-6-methylheptyl)amino]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile
PubChem CID54586639
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name2-[(6-hydroxy-6-methylheptyl)amino]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile
SMILESCc1cc(Nc2cc(C)c(C#N)c(NCCCCCC(C)(C)O)n2)n[nH]1
InChIInChI=1S/C19H28N6O/c1-13-10-16(22-17-11-14(2)24-25-17)23-18(15(13)12-20)21-9-7-5-6-8-19(3,4)26/h10-11,26H,5-9H2,1-4H3,(H3,21,22,23,24,25)
InChIKeyPKQCUGMTXSBKHJ-UHFFFAOYSA-N
XLogP3.78
TPSA109.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-[(6-hydroxy-6-methylheptyl)amino]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile?
The IUPAC name of 2-[(6-hydroxy-6-methylheptyl)amino]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile (CID 54586639) is 2-[(6-hydroxy-6-methylheptyl)amino]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(6-hydroxy-6-methylheptyl)amino]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(6-hydroxy-6-methylheptyl)amino]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile is Cc1cc(Nc2cc(C)c(C#N)c(NCCCCCC(C)(C)O)n2)n[nH]1.
What is the InChIKey of 2-[(6-hydroxy-6-methylheptyl)amino]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile?
The InChIKey is PKQCUGMTXSBKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-13-10-16(22-17-11-14(2)24-25-17)23-18(15(13)12-20)21-9-7-5-6-8-19(3,4)26/h10-11,26H,5-9H2,1-4H3,(H3,21,22,23,24,25).
What are the key properties of 2-[(6-hydroxy-6-methylheptyl)amino]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile?
2-[(6-hydroxy-6-methylheptyl)amino]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile has a molecular weight of 356.47 g/mol, XLogP of 3.78, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-hydroxy-6-methylheptyl)amino]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 54586639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).