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

C16H23FN6O2 — CID 175378390

IUPAC4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCN(C)C1CCN(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
InChIKeyGIVOADZNQWEZGL-UHFFFAOYSA-N
MW350.40 g/mol
LogP-0.33
Rot. Bonds4

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

4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde (PubChem CID 175378390) has the molecular formula C16H23FN6O2 and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde
PubChem CID175378390
Molecular FormulaC16H23FN6O2
Molecular Weight350.40 g/mol
Exact Mass350.19
IUPAC Name4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCN(C)C1CCN(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
InChIKeyGIVOADZNQWEZGL-UHFFFAOYSA-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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Related Compounds

[(2S)-2,4-dimethylpiperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 97074666
(5-Bromopyrimidin-4-yl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 102563881
N-methyl-N-[(2R)-2-methyl-3-pyrrolidin-1-ylpropyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 126450057
[5-bromo-2-(propan-2-ylamino)pyrimidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
CID 138017161
[2-(Fluoromethyl)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 155689299
(5-Fluoro-2-piperazin-1-ylpyrimidin-4-yl)-(3-methoxyazetidin-1-yl)methanone
CID 162356455
Tert-butyl 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167435953
4-[4-(2,5-Dihydropyrrole-1-carbonyl)-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde
CID 168862197
5-Fluoro-2-(4-fluoropiperidin-1-yl)pyrimidine-4-carboxamide
CID 169090066
5-Fluoro-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 169090085
2-(3-Fluoropiperidin-1-yl)-5-methylpyrimidine-4-carboxamide
CID 169090113
(5-Fluoro-2-piperidin-1-ylpyrimidin-4-yl)-(3-methoxyazetidin-1-yl)methanone
CID 169928726

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde (CID 175378390) is 4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde is CN(C)C1CCN(C(=O)c2nc(N3CCN(C=O)CC3)ncc2F)C1.
What is the InChIKey of 4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is GIVOADZNQWEZGL-UHFFFAOYSA-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.
What are the key properties of 4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde?
4-[4-[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-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-fluoropyrimidin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 175378390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).