3-[2-(diethylamino)-4-pyridinyl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one

C21H30N6O — CID 53186183

IUPAC3-[2-(diethylamino)-4-pyridinyl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
SMILESCCN(CC)c1cc(CCC(=O)N2CCCN(c3ncccn3)CC2)ccn1
InChIInChI=1S/C21H30N6O/c1-3-25(4-2)19-17-18(9-12-22-19)7-8-20(28)26-13-6-14-27(16-15-26)21-23-10-5-11-24-21/h5,9-12,17H,3-4,6-8,13-16H2,1-2H3
InChIKeyAAAQHORCTDCXGN-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.39
Rot. Bonds7

About 3-[2-(diethylamino)-4-pyridinyl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one

3-[2-(diethylamino)-4-pyridinyl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 53186183) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 3-[2-(diethylamino)-4-pyridinyl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[2-(diethylamino)-4-pyridinyl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
PubChem CID53186183
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name3-[2-(diethylamino)-4-pyridinyl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
SMILESCCN(CC)c1cc(CCC(=O)N2CCCN(c3ncccn3)CC2)ccn1
InChIInChI=1S/C21H30N6O/c1-3-25(4-2)19-17-18(9-12-22-19)7-8-20(28)26-13-6-14-27(16-15-26)21-23-10-5-11-24-21/h5,9-12,17H,3-4,6-8,13-16H2,1-2H3
InChIKeyAAAQHORCTDCXGN-UHFFFAOYSA-N
XLogP2.39
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(diethylamino)-4-pyridinyl]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 53186203
3-[2-(diethylamino)-4-pyridinyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 53186164
3-[2-(diethylamino)-4-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 53186113
3-[2-(diethylamino)-4-pyridinyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]propanamide
CID 53186190
3-[(3R)-1-methylpiperidin-3-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
CID 97189893
3-(1-methylpiperidin-3-yl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
CID 72852191
2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 47072316
4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 119827999
1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 36873080
N-cyclopentyl-4-oxo-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)butanamide
CID 46987810
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-pyrrolidin-1-yl-4-pyridinyl)propan-1-one
CID 53185924
3-(3-chloro-4-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122343902

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)-4-pyridinyl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-[2-(diethylamino)-4-pyridinyl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one (CID 53186183) is 3-[2-(diethylamino)-4-pyridinyl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-[2-(diethylamino)-4-pyridinyl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-[2-(diethylamino)-4-pyridinyl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one is CCN(CC)c1cc(CCC(=O)N2CCCN(c3ncccn3)CC2)ccn1.
What is the InChIKey of 3-[2-(diethylamino)-4-pyridinyl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is AAAQHORCTDCXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-3-25(4-2)19-17-18(9-12-22-19)7-8-20(28)26-13-6-14-27(16-15-26)21-23-10-5-11-24-21/h5,9-12,17H,3-4,6-8,13-16H2,1-2H3.
What are the key properties of 3-[2-(diethylamino)-4-pyridinyl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one?
3-[2-(diethylamino)-4-pyridinyl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 382.51 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)-4-pyridinyl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 53186183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).