4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde

C16H23FN6O2 — CID 172719819

IUPAC4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCN(C)[C@@H]1CCN(C(=O)c2nc(N3CCN(C=O)CC3)ncc2F)C1
InChIInChI=1S/C16H23FN6O2/c1-20(2)12-3-4-23(10-12)15(25)14-13(17)9-18-16(19-14)22-7-5-21(11-24)6-8-22/h9,11-12H,3-8,10H2,1-2H3/t12-/m1/s1
InChIKeyGIVOADZNQWEZGL-GFCCVEGCSA-N
MW350.40 g/mol
LogP-0.33
Rot. Bonds4

About 4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde

4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde (PubChem CID 172719819) has the molecular formula C16H23FN6O2 and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde
PubChem CID172719819
Molecular FormulaC16H23FN6O2
Molecular Weight350.40 g/mol
Exact Mass350.19
IUPAC Name4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCN(C)[C@@H]1CCN(C(=O)c2nc(N3CCN(C=O)CC3)ncc2F)C1
InChIInChI=1S/C16H23FN6O2/c1-20(2)12-3-4-23(10-12)15(25)14-13(17)9-18-16(19-14)22-7-5-21(11-24)6-8-22/h9,11-12H,3-8,10H2,1-2H3/t12-/m1/s1
InChIKeyGIVOADZNQWEZGL-GFCCVEGCSA-N
XLogP-0.33
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde (CID 172719819) is 4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde is CN(C)[C@@H]1CCN(C(=O)c2nc(N3CCN(C=O)CC3)ncc2F)C1.
What is the InChIKey of 4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is GIVOADZNQWEZGL-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23FN6O2/c1-20(2)12-3-4-23(10-12)15(25)14-13(17)9-18-16(19-14)22-7-5-21(11-24)6-8-22/h9,11-12H,3-8,10H2,1-2H3/t12-/m1/s1.
What are the key properties of 4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde?
4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 350.40 g/mol, XLogP of -0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 172719819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).