6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[3-[(2-methylpropan-2-yl)oxy]propyl]-4-(propan-2-ylamino)pyridine-3-carboxamide

C22H29FN6O2 — CID 90154932

IUPAC6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[3-[(2-methylpropan-2-yl)oxy]propyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(Nc2ncc(C#N)cc2F)ncc1C(=O)NCCCOC(C)(C)C
InChIInChI=1S/C22H29FN6O2/c1-14(2)28-18-10-19(29-20-17(23)9-15(11-24)12-27-20)26-13-16(18)21(30)25-7-6-8-31-22(3,4)5/h9-10,12-14H,6-8H2,1-5H3,(H,25,30)(H2,26,27,28,29)
InChIKeyNTULGWMZXLKIDS-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.99
Rot. Bonds9

About 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[3-[(2-methylpropan-2-yl)oxy]propyl]-4-(propan-2-ylamino)pyridine-3-carboxamide

6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[3-[(2-methylpropan-2-yl)oxy]propyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 90154932) has the molecular formula C22H29FN6O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[3-[(2-methylpropan-2-yl)oxy]propyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[3-[(2-methylpropan-2-yl)oxy]propyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID90154932
Molecular FormulaC22H29FN6O2
Molecular Weight428.51 g/mol
Exact Mass428.23
IUPAC Name6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[3-[(2-methylpropan-2-yl)oxy]propyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(Nc2ncc(C#N)cc2F)ncc1C(=O)NCCCOC(C)(C)C
InChIInChI=1S/C22H29FN6O2/c1-14(2)28-18-10-19(29-20-17(23)9-15(11-24)12-27-20)26-13-16(18)21(30)25-7-6-8-31-22(3,4)5/h9-10,12-14H,6-8H2,1-5H3,(H,25,30)(H2,26,27,28,29)
InChIKeyNTULGWMZXLKIDS-UHFFFAOYSA-N
XLogP3.99
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.99
H-Bond Donors ≤ 53
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-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[3-[(2-methylpropan-2-yl)oxy]propyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[3-[(2-methylpropan-2-yl)oxy]propyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 90154932) is 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[3-[(2-methylpropan-2-yl)oxy]propyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[3-[(2-methylpropan-2-yl)oxy]propyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[3-[(2-methylpropan-2-yl)oxy]propyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(Nc2ncc(C#N)cc2F)ncc1C(=O)NCCCOC(C)(C)C.
What is the InChIKey of 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[3-[(2-methylpropan-2-yl)oxy]propyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is NTULGWMZXLKIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O2/c1-14(2)28-18-10-19(29-20-17(23)9-15(11-24)12-27-20)26-13-16(18)21(30)25-7-6-8-31-22(3,4)5/h9-10,12-14H,6-8H2,1-5H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[3-[(2-methylpropan-2-yl)oxy]propyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[3-[(2-methylpropan-2-yl)oxy]propyl]-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[3-[(2-methylpropan-2-yl)oxy]propyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90154932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).