N-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(pentylamino)pyridine-3-carboxamide

C26H32FN5O2S — CID 131971078

IUPACN-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(pentylamino)pyridine-3-carboxamide
SMILESCCCCCNc1nc(-c2cc(F)cc(OCC(C)C)c2)ccc1C(=O)NSc1cccc(N)n1
InChIInChI=1S/C26H32FN5O2S/c1-4-5-6-12-29-25-21(26(33)32-35-24-9-7-8-23(28)31-24)10-11-22(30-25)18-13-19(27)15-20(14-18)34-16-17(2)3/h7-11,13-15,17H,4-6,12,16H2,1-3H3,(H2,28,31)(H,29,30)(H,32,33)
InChIKeyJVXHZFYELZCBMB-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.94
Rot. Bonds12

About N-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(pentylamino)pyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(pentylamino)pyridine-3-carboxamide (PubChem CID 131971078) has the molecular formula C26H32FN5O2S and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(pentylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(pentylamino)pyridine-3-carboxamide
PubChem CID131971078
Molecular FormulaC26H32FN5O2S
Molecular Weight497.64 g/mol
Exact Mass497.23
IUPAC NameN-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(pentylamino)pyridine-3-carboxamide
SMILESCCCCCNc1nc(-c2cc(F)cc(OCC(C)C)c2)ccc1C(=O)NSc1cccc(N)n1
InChIInChI=1S/C26H32FN5O2S/c1-4-5-6-12-29-25-21(26(33)32-35-24-9-7-8-23(28)31-24)10-11-22(30-25)18-13-19(27)15-20(14-18)34-16-17(2)3/h7-11,13-15,17H,4-6,12,16H2,1-3H3,(H2,28,31)(H,29,30)(H,32,33)
InChIKeyJVXHZFYELZCBMB-UHFFFAOYSA-N
XLogP5.94
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(pentylamino)pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(pentylamino)pyridine-3-carboxamide (CID 131971078) is N-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(pentylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(pentylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(pentylamino)pyridine-3-carboxamide is CCCCCNc1nc(-c2cc(F)cc(OCC(C)C)c2)ccc1C(=O)NSc1cccc(N)n1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(pentylamino)pyridine-3-carboxamide?
The InChIKey is JVXHZFYELZCBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O2S/c1-4-5-6-12-29-25-21(26(33)32-35-24-9-7-8-23(28)31-24)10-11-22(30-25)18-13-19(27)15-20(14-18)34-16-17(2)3/h7-11,13-15,17H,4-6,12,16H2,1-3H3,(H2,28,31)(H,29,30)(H,32,33).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(pentylamino)pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(pentylamino)pyridine-3-carboxamide has a molecular weight of 497.64 g/mol, XLogP of 5.94, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-pyridinyl)sulfanyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(pentylamino)pyridine-3-carboxamide is sourced from PubChem (CID 131971078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).