N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-[(3R)-5-oxooxolan-3-yl]acetamide

C18H26FN5O3 — CID 129339960

IUPACN-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-[(3R)-5-oxooxolan-3-yl]acetamide
SMILESCN(C[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1)C(=O)C[C@H]1COC(=O)C1
InChIInChI=1S/C18H26FN5O3/c1-22(2)18-20-5-4-15(21-18)24-9-13(19)8-14(24)10-23(3)16(25)6-12-7-17(26)27-11-12/h4-5,12-14H,6-11H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyPGSCYXYVVQIQHG-RDBSUJKOSA-N
MW379.44 g/mol
LogP0.87
Rot. Bonds6

About N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-[(3R)-5-oxooxolan-3-yl]acetamide

N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-[(3R)-5-oxooxolan-3-yl]acetamide (PubChem CID 129339960) has the molecular formula C18H26FN5O3 and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-[(3R)-5-oxooxolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-[(3R)-5-oxooxolan-3-yl]acetamide
PubChem CID129339960
Molecular FormulaC18H26FN5O3
Molecular Weight379.44 g/mol
Exact Mass379.20
IUPAC NameN-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-[(3R)-5-oxooxolan-3-yl]acetamide
SMILESCN(C[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1)C(=O)C[C@H]1COC(=O)C1
InChIInChI=1S/C18H26FN5O3/c1-22(2)18-20-5-4-15(21-18)24-9-13(19)8-14(24)10-23(3)16(25)6-12-7-17(26)27-11-12/h4-5,12-14H,6-11H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyPGSCYXYVVQIQHG-RDBSUJKOSA-N
XLogP0.87
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-[(3R)-5-oxooxolan-3-yl]acetamide?
The IUPAC name of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-[(3R)-5-oxooxolan-3-yl]acetamide (CID 129339960) is N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-[(3R)-5-oxooxolan-3-yl]acetamide.
What is the SMILES notation for N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-[(3R)-5-oxooxolan-3-yl]acetamide?
The canonical SMILES for N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-[(3R)-5-oxooxolan-3-yl]acetamide is CN(C[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1)C(=O)C[C@H]1COC(=O)C1.
What is the InChIKey of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-[(3R)-5-oxooxolan-3-yl]acetamide?
The InChIKey is PGSCYXYVVQIQHG-RDBSUJKOSA-N. The full InChI is InChI=1S/C18H26FN5O3/c1-22(2)18-20-5-4-15(21-18)24-9-13(19)8-14(24)10-23(3)16(25)6-12-7-17(26)27-11-12/h4-5,12-14H,6-11H2,1-3H3/t12-,13+,14+/m1/s1.
What are the key properties of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-[(3R)-5-oxooxolan-3-yl]acetamide?
N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-[(3R)-5-oxooxolan-3-yl]acetamide has a molecular weight of 379.44 g/mol, XLogP of 0.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-[(3R)-5-oxooxolan-3-yl]acetamide is sourced from PubChem (CID 129339960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).