3-[[6-(azepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid

C18H23N5O2 — CID 56962975

IUPAC3-[[6-(azepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)CCNc1cc(N2CCCCCC2)nc(-c2ccccn2)n1
InChIInChI=1S/C18H23N5O2/c24-17(25)8-10-20-15-13-16(23-11-5-1-2-6-12-23)22-18(21-15)14-7-3-4-9-19-14/h3-4,7,9,13H,1-2,5-6,8,10-12H2,(H,24,25)(H,20,21,22)
InChIKeyVCKTXAAODUPGBW-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.81
Rot. Bonds6

About 3-[[6-(azepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid

3-[[6-(azepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid (PubChem CID 56962975) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 3-[[6-(azepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-(azepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
PubChem CID56962975
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name3-[[6-(azepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)CCNc1cc(N2CCCCCC2)nc(-c2ccccn2)n1
InChIInChI=1S/C18H23N5O2/c24-17(25)8-10-20-15-13-16(23-11-5-1-2-6-12-23)22-18(21-15)14-7-3-4-9-19-14/h3-4,7,9,13H,1-2,5-6,8,10-12H2,(H,24,25)(H,20,21,22)
InChIKeyVCKTXAAODUPGBW-UHFFFAOYSA-N
XLogP2.81
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[6-(4-methylpiperazin-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
CID 56963401
3-[[6-(4-hydroxypiperidin-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
CID 56963398
3-[[6-(cyclohexylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
CID 56963309
3-[[6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid
CID 56963133
3-[[6-(2-phenylethylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
CID 56963655
3-[[6-(2,3-dihydro-1H-inden-2-ylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
CID 56963654
3-[[2-pyridin-2-yl-6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid
CID 56962895
4-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]but-2-yn-1-ol
CID 168745052
N-butyl-2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine;carbon dioxide
CID 160847697
6-(azepan-1-yl)-2-phenyl-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 112881321
3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propyl 3-(2-hydroxyethoxy)propanoate
CID 168745018
3-[[6-[[2-[3-(methylamino)propanoylamino]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
CID 56963223

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(azepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 3-[[6-(azepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid (CID 56962975) is 3-[[6-(azepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-(azepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-[[6-(azepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid is O=C(O)CCNc1cc(N2CCCCCC2)nc(-c2ccccn2)n1.
What is the InChIKey of 3-[[6-(azepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid?
The InChIKey is VCKTXAAODUPGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c24-17(25)8-10-20-15-13-16(23-11-5-1-2-6-12-23)22-18(21-15)14-7-3-4-9-19-14/h3-4,7,9,13H,1-2,5-6,8,10-12H2,(H,24,25)(H,20,21,22).
What are the key properties of 3-[[6-(azepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid?
3-[[6-(azepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid has a molecular weight of 341.42 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(azepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 56962975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).