ethane;2-fluoro-5-[4-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]pyrimidin-5-yl]benzaldehyde;methanamine

C23H36FN5O2 — CID 144667987

IUPACethane;2-fluoro-5-[4-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]pyrimidin-5-yl]benzaldehyde;methanamine
SMILESCC.CC.CN.Cc1nc(NCCN2CCCC2=O)ncc1-c1ccc(F)c(C=O)c1
InChIInChI=1S/C18H19FN4O2.2C2H6.CH5N/c1-12-15(13-4-5-16(19)14(9-13)11-24)10-21-18(22-12)20-6-8-23-7-2-3-17(23)25;3*1-2/h4-5,9-11H,2-3,6-8H2,1H3,(H,20,21,22);2*1-2H3;2H2,1H3
InChIKeyDLZGSDASMLBUFM-UHFFFAOYSA-N
MW433.57 g/mol
LogP4.07
Rot. Bonds6

About ethane;2-fluoro-5-[4-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]pyrimidin-5-yl]benzaldehyde;methanamine

ethane;2-fluoro-5-[4-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]pyrimidin-5-yl]benzaldehyde;methanamine (PubChem CID 144667987) has the molecular formula C23H36FN5O2 and a molecular weight of 433.57 g/mol. Its IUPAC name is ethane;2-fluoro-5-[4-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]pyrimidin-5-yl]benzaldehyde;methanamine.

Molecular Properties

Compound Nameethane;2-fluoro-5-[4-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]pyrimidin-5-yl]benzaldehyde;methanamine
PubChem CID144667987
Molecular FormulaC23H36FN5O2
Molecular Weight433.57 g/mol
Exact Mass433.29
IUPAC Nameethane;2-fluoro-5-[4-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]pyrimidin-5-yl]benzaldehyde;methanamine
SMILESCC.CC.CN.Cc1nc(NCCN2CCCC2=O)ncc1-c1ccc(F)c(C=O)c1
InChIInChI=1S/C18H19FN4O2.2C2H6.CH5N/c1-12-15(13-4-5-16(19)14(9-13)11-24)10-21-18(22-12)20-6-8-23-7-2-3-17(23)25;3*1-2/h4-5,9-11H,2-3,6-8H2,1H3,(H,20,21,22);2*1-2H3;2H2,1H3
InChIKeyDLZGSDASMLBUFM-UHFFFAOYSA-N
XLogP4.07
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}-N,N-dimethylbenzamide
CID 23647109
4-Pyrimidinecarboxamide,2-amino-6-(3-methylphenyl)-n-(2-pyridinylmethyl)-
CID 44520948
4-Pyrimidinecarboxamide,2-amino-6-(3-methylphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 44520961
6-(4-fluorophenyl)-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 10112533
Pyrimidine-4-carboxamide, 59
CID 44520943
Pyrimidine-4-carboxamide, 61
CID 44520944
Pyrimidine-4-carboxamide, 60
CID 44520957
Pyrimidine-4-carboxamide, 62
CID 44520958
2-[Benzyl-[3-(2-methanimidoyl-6-propylpyrimidin-4-yl)-5-(trifluoromethyl)benzoyl]amino]ethyl-dimethylazanium
CID 72200268
7-[2-(cyclopropylamino)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 9903069
7-[2-(tert-butylamino)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 9925446
6-(4-fluorophenyl)-7-[2-(prop-2-enylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 10154936

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-5-[4-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]pyrimidin-5-yl]benzaldehyde;methanamine?
The IUPAC name of ethane;2-fluoro-5-[4-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]pyrimidin-5-yl]benzaldehyde;methanamine (CID 144667987) is ethane;2-fluoro-5-[4-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]pyrimidin-5-yl]benzaldehyde;methanamine.
What is the SMILES notation for ethane;2-fluoro-5-[4-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]pyrimidin-5-yl]benzaldehyde;methanamine?
The canonical SMILES for ethane;2-fluoro-5-[4-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]pyrimidin-5-yl]benzaldehyde;methanamine is CC.CC.CN.Cc1nc(NCCN2CCCC2=O)ncc1-c1ccc(F)c(C=O)c1.
What is the InChIKey of ethane;2-fluoro-5-[4-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]pyrimidin-5-yl]benzaldehyde;methanamine?
The InChIKey is DLZGSDASMLBUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2.2C2H6.CH5N/c1-12-15(13-4-5-16(19)14(9-13)11-24)10-21-18(22-12)20-6-8-23-7-2-3-17(23)25;3*1-2/h4-5,9-11H,2-3,6-8H2,1H3,(H,20,21,22);2*1-2H3;2H2,1H3.
What are the key properties of ethane;2-fluoro-5-[4-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]pyrimidin-5-yl]benzaldehyde;methanamine?
ethane;2-fluoro-5-[4-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]pyrimidin-5-yl]benzaldehyde;methanamine has a molecular weight of 433.57 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-5-[4-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]pyrimidin-5-yl]benzaldehyde;methanamine is sourced from PubChem (CID 144667987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).