3-[[6-(4-prop-2-enoyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid

C20H24N6O3 — CID 133053816

IUPAC3-[[6-(4-prop-2-enoyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
SMILESC=CC(=O)N1CCCN(c2cc(NCCC(=O)O)nc(-c3ccccn3)n2)CC1
InChIInChI=1S/C20H24N6O3/c1-2-18(27)26-11-5-10-25(12-13-26)17-14-16(22-9-7-19(28)29)23-20(24-17)15-6-3-4-8-21-15/h2-4,6,8,14H,1,5,7,9-13H2,(H,28,29)(H,22,23,24)
InChIKeyGQZPLTPYSQYTFB-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.65
Rot. Bonds7

About 3-[[6-(4-prop-2-enoyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid

3-[[6-(4-prop-2-enoyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid (PubChem CID 133053816) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[[6-(4-prop-2-enoyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-(4-prop-2-enoyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
PubChem CID133053816
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name3-[[6-(4-prop-2-enoyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
SMILESC=CC(=O)N1CCCN(c2cc(NCCC(=O)O)nc(-c3ccccn3)n2)CC1
InChIInChI=1S/C20H24N6O3/c1-2-18(27)26-11-5-10-25(12-13-26)17-14-16(22-9-7-19(28)29)23-20(24-17)15-6-3-4-8-21-15/h2-4,6,8,14H,1,5,7,9-13H2,(H,28,29)(H,22,23,24)
InChIKeyGQZPLTPYSQYTFB-UHFFFAOYSA-N
XLogP1.65
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Gsk-J1
CID 56963315
3-[[6-(4-Ethenylsulfonyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
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9-Cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
CID 46844026
1-[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 58073671
1-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-5-one
CID 58073702
1-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-1,4-diazepan-5-one
CID 58073741
1-[(3S)-3-[[2-[(6-ethenyl-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122634990
acetic acid;4-[6-(aminomethyl)pyrimidin-4-yl]-N-phenylpiperazine-1-carboxamide
CID 135185948
GSK-J1SodiumSalt
CID 124202167
N-[4-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 56603512

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-prop-2-enoyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 3-[[6-(4-prop-2-enoyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid (CID 133053816) is 3-[[6-(4-prop-2-enoyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-(4-prop-2-enoyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-[[6-(4-prop-2-enoyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid is C=CC(=O)N1CCCN(c2cc(NCCC(=O)O)nc(-c3ccccn3)n2)CC1.
What is the InChIKey of 3-[[6-(4-prop-2-enoyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid?
The InChIKey is GQZPLTPYSQYTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-2-18(27)26-11-5-10-25(12-13-26)17-14-16(22-9-7-19(28)29)23-20(24-17)15-6-3-4-8-21-15/h2-4,6,8,14H,1,5,7,9-13H2,(H,28,29)(H,22,23,24).
What are the key properties of 3-[[6-(4-prop-2-enoyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid?
3-[[6-(4-prop-2-enoyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid has a molecular weight of 396.45 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-prop-2-enoyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 133053816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).