2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-N,N-dimethyl-3-(methylsulfanylamino)pyrrolidine-1-carboxamide

C18H29FN6O2S — CID 137477303

IUPAC2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-N,N-dimethyl-3-(methylsulfanylamino)pyrrolidine-1-carboxamide
SMILESCSNC1CCN(C(=O)N(C)C)C1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C18H29FN6O2S/c1-23(2)18(26)25-9-6-15(22-28-3)16(25)12-27-14-4-7-24(8-5-14)17-20-10-13(19)11-21-17/h10-11,14-16,22H,4-9,12H2,1-3H3
InChIKeySORYUFWDVZMXDI-UHFFFAOYSA-N
MW412.54 g/mol
LogP1.59
Rot. Bonds6

About 2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-N,N-dimethyl-3-(methylsulfanylamino)pyrrolidine-1-carboxamide

2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-N,N-dimethyl-3-(methylsulfanylamino)pyrrolidine-1-carboxamide (PubChem CID 137477303) has the molecular formula C18H29FN6O2S and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-N,N-dimethyl-3-(methylsulfanylamino)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-N,N-dimethyl-3-(methylsulfanylamino)pyrrolidine-1-carboxamide
PubChem CID137477303
Molecular FormulaC18H29FN6O2S
Molecular Weight412.54 g/mol
Exact Mass412.21
IUPAC Name2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-N,N-dimethyl-3-(methylsulfanylamino)pyrrolidine-1-carboxamide
SMILESCSNC1CCN(C(=O)N(C)C)C1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C18H29FN6O2S/c1-23(2)18(26)25-9-6-15(22-28-3)16(25)12-27-14-4-7-24(8-5-14)17-20-10-13(19)11-21-17/h10-11,14-16,22H,4-9,12H2,1-3H3
InChIKeySORYUFWDVZMXDI-UHFFFAOYSA-N
XLogP1.59
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-N,N-dimethyl-3-(methylsulfanylamino)pyrrolidine-1-carboxamide?
The IUPAC name of 2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-N,N-dimethyl-3-(methylsulfanylamino)pyrrolidine-1-carboxamide (CID 137477303) is 2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-N,N-dimethyl-3-(methylsulfanylamino)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-N,N-dimethyl-3-(methylsulfanylamino)pyrrolidine-1-carboxamide?
The canonical SMILES for 2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-N,N-dimethyl-3-(methylsulfanylamino)pyrrolidine-1-carboxamide is CSNC1CCN(C(=O)N(C)C)C1COC1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of 2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-N,N-dimethyl-3-(methylsulfanylamino)pyrrolidine-1-carboxamide?
The InChIKey is SORYUFWDVZMXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN6O2S/c1-23(2)18(26)25-9-6-15(22-28-3)16(25)12-27-14-4-7-24(8-5-14)17-20-10-13(19)11-21-17/h10-11,14-16,22H,4-9,12H2,1-3H3.
What are the key properties of 2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-N,N-dimethyl-3-(methylsulfanylamino)pyrrolidine-1-carboxamide?
2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-N,N-dimethyl-3-(methylsulfanylamino)pyrrolidine-1-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-N,N-dimethyl-3-(methylsulfanylamino)pyrrolidine-1-carboxamide is sourced from PubChem (CID 137477303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).