2-[amino-[2-(2-ethoxyethyl)pyrimidin-4-yl]methyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C22H22F3N5O3S — CID 67269829

IUPAC2-[amino-[2-(2-ethoxyethyl)pyrimidin-4-yl]methyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCCOCCc1nccc(C(N)Sc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C22H22F3N5O3S/c1-2-32-13-10-18-27-12-9-17(30-18)19(26)34-21-16(4-3-11-28-21)20(31)29-14-5-7-15(8-6-14)33-22(23,24)25/h3-9,11-12,19H,2,10,13,26H2,1H3,(H,29,31)
InChIKeyKPEVZORTIBYDIB-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.35
Rot. Bonds10

About 2-[amino-[2-(2-ethoxyethyl)pyrimidin-4-yl]methyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

2-[amino-[2-(2-ethoxyethyl)pyrimidin-4-yl]methyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 67269829) has the molecular formula C22H22F3N5O3S and a molecular weight of 493.51 g/mol. Its IUPAC name is 2-[amino-[2-(2-ethoxyethyl)pyrimidin-4-yl]methyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[amino-[2-(2-ethoxyethyl)pyrimidin-4-yl]methyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID67269829
Molecular FormulaC22H22F3N5O3S
Molecular Weight493.51 g/mol
Exact Mass493.14
IUPAC Name2-[amino-[2-(2-ethoxyethyl)pyrimidin-4-yl]methyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCCOCCc1nccc(C(N)Sc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C22H22F3N5O3S/c1-2-32-13-10-18-27-12-9-17(30-18)19(26)34-21-16(4-3-11-28-21)20(31)29-14-5-7-15(8-6-14)33-22(23,24)25/h3-9,11-12,19H,2,10,13,26H2,1H3,(H,29,31)
InChIKeyKPEVZORTIBYDIB-UHFFFAOYSA-N
XLogP4.35
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-[2-(2-ethoxyethyl)pyrimidin-4-yl]methyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[amino-[2-(2-ethoxyethyl)pyrimidin-4-yl]methyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 67269829) is 2-[amino-[2-(2-ethoxyethyl)pyrimidin-4-yl]methyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[amino-[2-(2-ethoxyethyl)pyrimidin-4-yl]methyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[amino-[2-(2-ethoxyethyl)pyrimidin-4-yl]methyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is CCOCCc1nccc(C(N)Sc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 2-[amino-[2-(2-ethoxyethyl)pyrimidin-4-yl]methyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is KPEVZORTIBYDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3S/c1-2-32-13-10-18-27-12-9-17(30-18)19(26)34-21-16(4-3-11-28-21)20(31)29-14-5-7-15(8-6-14)33-22(23,24)25/h3-9,11-12,19H,2,10,13,26H2,1H3,(H,29,31).
What are the key properties of 2-[amino-[2-(2-ethoxyethyl)pyrimidin-4-yl]methyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
2-[amino-[2-(2-ethoxyethyl)pyrimidin-4-yl]methyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 493.51 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[2-(2-ethoxyethyl)pyrimidin-4-yl]methyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 67269829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).