1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide

C19H24FN5OS — CID 134800256

IUPAC1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide
SMILESCSCCNC(=O)C1CCCN(c2nccc(Nc3ccccc3F)n2)C1
InChIInChI=1S/C19H24FN5OS/c1-27-12-10-21-18(26)14-5-4-11-25(13-14)19-22-9-8-17(24-19)23-16-7-3-2-6-15(16)20/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,21,26)(H,22,23,24)
InChIKeyKYBBYSNPHUTYAN-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.05
Rot. Bonds7

About 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide

1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide (PubChem CID 134800256) has the molecular formula C19H24FN5OS and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide
PubChem CID134800256
Molecular FormulaC19H24FN5OS
Molecular Weight389.50 g/mol
Exact Mass389.17
IUPAC Name1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide
SMILESCSCCNC(=O)C1CCCN(c2nccc(Nc3ccccc3F)n2)C1
InChIInChI=1S/C19H24FN5OS/c1-27-12-10-21-18(26)14-5-4-11-25(13-14)19-22-9-8-17(24-19)23-16-7-3-2-6-15(16)20/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,21,26)(H,22,23,24)
InChIKeyKYBBYSNPHUTYAN-UHFFFAOYSA-N
XLogP3.05
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
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 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide?
The IUPAC name of 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide (CID 134800256) is 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide is CSCCNC(=O)C1CCCN(c2nccc(Nc3ccccc3F)n2)C1.
What is the InChIKey of 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide?
The InChIKey is KYBBYSNPHUTYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5OS/c1-27-12-10-21-18(26)14-5-4-11-25(13-14)19-22-9-8-17(24-19)23-16-7-3-2-6-15(16)20/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,21,26)(H,22,23,24).
What are the key properties of 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide?
1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(2-methylsulfanylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 134800256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).