2-[(5,6-dimethyl-3-pyridinyl)amino]-5-fluoro-6-(3-methylbutan-2-ylamino)pyridine-3-carbonitrile

C18H22FN5 — CID 134187529

IUPAC2-[(5,6-dimethyl-3-pyridinyl)amino]-5-fluoro-6-(3-methylbutan-2-ylamino)pyridine-3-carbonitrile
SMILESCc1cc(Nc2nc(NC(C)C(C)C)c(F)cc2C#N)cnc1C
InChIInChI=1S/C18H22FN5/c1-10(2)12(4)22-18-16(19)7-14(8-20)17(24-18)23-15-6-11(3)13(5)21-9-15/h6-7,9-10,12H,1-5H3,(H2,22,23,24)
InChIKeyOYVQMPXVQGAVTO-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.30
Rot. Bonds5

About 2-[(5,6-dimethyl-3-pyridinyl)amino]-5-fluoro-6-(3-methylbutan-2-ylamino)pyridine-3-carbonitrile

2-[(5,6-dimethyl-3-pyridinyl)amino]-5-fluoro-6-(3-methylbutan-2-ylamino)pyridine-3-carbonitrile (PubChem CID 134187529) has the molecular formula C18H22FN5 and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-3-pyridinyl)amino]-5-fluoro-6-(3-methylbutan-2-ylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(5,6-dimethyl-3-pyridinyl)amino]-5-fluoro-6-(3-methylbutan-2-ylamino)pyridine-3-carbonitrile
PubChem CID134187529
Molecular FormulaC18H22FN5
Molecular Weight327.41 g/mol
Exact Mass327.19
IUPAC Name2-[(5,6-dimethyl-3-pyridinyl)amino]-5-fluoro-6-(3-methylbutan-2-ylamino)pyridine-3-carbonitrile
SMILESCc1cc(Nc2nc(NC(C)C(C)C)c(F)cc2C#N)cnc1C
InChIInChI=1S/C18H22FN5/c1-10(2)12(4)22-18-16(19)7-14(8-20)17(24-18)23-15-6-11(3)13(5)21-9-15/h6-7,9-10,12H,1-5H3,(H2,22,23,24)
InChIKeyOYVQMPXVQGAVTO-UHFFFAOYSA-N
XLogP4.30
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-3-pyridinyl)amino]-5-fluoro-6-(3-methylbutan-2-ylamino)pyridine-3-carbonitrile?
The IUPAC name of 2-[(5,6-dimethyl-3-pyridinyl)amino]-5-fluoro-6-(3-methylbutan-2-ylamino)pyridine-3-carbonitrile (CID 134187529) is 2-[(5,6-dimethyl-3-pyridinyl)amino]-5-fluoro-6-(3-methylbutan-2-ylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(5,6-dimethyl-3-pyridinyl)amino]-5-fluoro-6-(3-methylbutan-2-ylamino)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(5,6-dimethyl-3-pyridinyl)amino]-5-fluoro-6-(3-methylbutan-2-ylamino)pyridine-3-carbonitrile is Cc1cc(Nc2nc(NC(C)C(C)C)c(F)cc2C#N)cnc1C.
What is the InChIKey of 2-[(5,6-dimethyl-3-pyridinyl)amino]-5-fluoro-6-(3-methylbutan-2-ylamino)pyridine-3-carbonitrile?
The InChIKey is OYVQMPXVQGAVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5/c1-10(2)12(4)22-18-16(19)7-14(8-20)17(24-18)23-15-6-11(3)13(5)21-9-15/h6-7,9-10,12H,1-5H3,(H2,22,23,24).
What are the key properties of 2-[(5,6-dimethyl-3-pyridinyl)amino]-5-fluoro-6-(3-methylbutan-2-ylamino)pyridine-3-carbonitrile?
2-[(5,6-dimethyl-3-pyridinyl)amino]-5-fluoro-6-(3-methylbutan-2-ylamino)pyridine-3-carbonitrile has a molecular weight of 327.41 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-3-pyridinyl)amino]-5-fluoro-6-(3-methylbutan-2-ylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 134187529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).