3-[[6-[[2-[3-(methylamino)propanoylamino]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid

C18H23N7O4 — CID 56963223

IUPAC3-[[6-[[2-[3-(methylamino)propanoylamino]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
SMILESCNCCC(=O)NCC(=O)Nc1cc(NCCC(=O)O)nc(-c2ccccn2)n1
InChIInChI=1S/C18H23N7O4/c1-19-8-5-15(26)22-11-16(27)23-14-10-13(21-9-6-17(28)29)24-18(25-14)12-4-2-3-7-20-12/h2-4,7,10,19H,5-6,8-9,11H2,1H3,(H,22,26)(H,28,29)(H2,21,23,24,25,27)
InChIKeyQSYASJBYXPNVKX-UHFFFAOYSA-N
MW401.43 g/mol
LogP0.09
Rot. Bonds11

About 3-[[6-[[2-[3-(methylamino)propanoylamino]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid

3-[[6-[[2-[3-(methylamino)propanoylamino]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid (PubChem CID 56963223) has the molecular formula C18H23N7O4 and a molecular weight of 401.43 g/mol. Its IUPAC name is 3-[[6-[[2-[3-(methylamino)propanoylamino]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-[[2-[3-(methylamino)propanoylamino]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
PubChem CID56963223
Molecular FormulaC18H23N7O4
Molecular Weight401.43 g/mol
Exact Mass401.18
IUPAC Name3-[[6-[[2-[3-(methylamino)propanoylamino]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
SMILESCNCCC(=O)NCC(=O)Nc1cc(NCCC(=O)O)nc(-c2ccccn2)n1
InChIInChI=1S/C18H23N7O4/c1-19-8-5-15(26)22-11-16(27)23-14-10-13(21-9-6-17(28)29)24-18(25-14)12-4-2-3-7-20-12/h2-4,7,10,19H,5-6,8-9,11H2,1H3,(H,22,26)(H,28,29)(H2,21,23,24,25,27)
InChIKeyQSYASJBYXPNVKX-UHFFFAOYSA-N
XLogP0.09
TPSA158.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-[[6-[[2-[3-(methylamino)propanoylamino]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid with MolForge

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Related Compounds

3-[[6-(2-phenylethylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
CID 56963655
3-[[6-(cyclohexylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
CID 56963309
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
3-[[6-(4-methylpiperazin-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
CID 56963401
3-[[6-(azepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
CID 56962975
3-[[6-(4-hydroxypiperidin-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
CID 56963398
N-(2-phenylethyl)-2,6-dipyridin-2-ylpyrimidin-4-amine
CID 4050048
3,5-dimethyl-N-[2-oxo-2-[(5-pyridin-2-yl-1H-pyrazol-4-yl)amino]ethyl]benzamide
CID 86796993
N-[2-(5-methylfuran-2-yl)-6-pyridin-2-ylpyrimidin-4-yl]propanamide
CID 143309402
N,6-dipropyl-2-pyridin-2-ylpyrimidin-4-amine
CID 62192681
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propanamide
CID 110614636

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[2-[3-(methylamino)propanoylamino]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 3-[[6-[[2-[3-(methylamino)propanoylamino]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid (CID 56963223) is 3-[[6-[[2-[3-(methylamino)propanoylamino]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-[[2-[3-(methylamino)propanoylamino]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-[[6-[[2-[3-(methylamino)propanoylamino]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid is CNCCC(=O)NCC(=O)Nc1cc(NCCC(=O)O)nc(-c2ccccn2)n1.
What is the InChIKey of 3-[[6-[[2-[3-(methylamino)propanoylamino]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid?
The InChIKey is QSYASJBYXPNVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O4/c1-19-8-5-15(26)22-11-16(27)23-14-10-13(21-9-6-17(28)29)24-18(25-14)12-4-2-3-7-20-12/h2-4,7,10,19H,5-6,8-9,11H2,1H3,(H,22,26)(H,28,29)(H2,21,23,24,25,27).
What are the key properties of 3-[[6-[[2-[3-(methylamino)propanoylamino]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid?
3-[[6-[[2-[3-(methylamino)propanoylamino]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid has a molecular weight of 401.43 g/mol, XLogP of 0.09, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[2-[3-(methylamino)propanoylamino]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 56963223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).