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

C19H24N6O4S — CID 137349487

IUPAC3-[[6-(4-ethenylsulfonyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
SMILESC=CS(=O)(=O)N1CCCN(c2cc(NCCC(=O)O)nc(-c3ccccn3)n2)CC1
InChIInChI=1S/C19H24N6O4S/c1-2-30(28,29)25-11-5-10-24(12-13-25)17-14-16(21-9-7-18(26)27)22-19(23-17)15-6-3-4-8-20-15/h2-4,6,8,14H,1,5,7,9-13H2,(H,26,27)(H,21,22,23)
InChIKeyCPNWZGJHUIZVEZ-UHFFFAOYSA-N
MW432.51 g/mol
LogP1.41
Rot. Bonds8

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

3-[[6-(4-ethenylsulfonyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid (PubChem CID 137349487) has the molecular formula C19H24N6O4S and a molecular weight of 432.51 g/mol. Its IUPAC name is 3-[[6-(4-ethenylsulfonyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-(4-ethenylsulfonyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
PubChem CID137349487
Molecular FormulaC19H24N6O4S
Molecular Weight432.51 g/mol
Exact Mass432.16
IUPAC Name3-[[6-(4-ethenylsulfonyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
SMILESC=CS(=O)(=O)N1CCCN(c2cc(NCCC(=O)O)nc(-c3ccccn3)n2)CC1
InChIInChI=1S/C19H24N6O4S/c1-2-30(28,29)25-11-5-10-24(12-13-25)17-14-16(21-9-7-18(26)27)22-19(23-17)15-6-3-4-8-20-15/h2-4,6,8,14H,1,5,7,9-13H2,(H,26,27)(H,21,22,23)
InChIKeyCPNWZGJHUIZVEZ-UHFFFAOYSA-N
XLogP1.41
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-ethenylsulfonyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 3-[[6-(4-ethenylsulfonyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid (CID 137349487) is 3-[[6-(4-ethenylsulfonyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-(4-ethenylsulfonyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-[[6-(4-ethenylsulfonyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid is C=CS(=O)(=O)N1CCCN(c2cc(NCCC(=O)O)nc(-c3ccccn3)n2)CC1.
What is the InChIKey of 3-[[6-(4-ethenylsulfonyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid?
The InChIKey is CPNWZGJHUIZVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4S/c1-2-30(28,29)25-11-5-10-24(12-13-25)17-14-16(21-9-7-18(26)27)22-19(23-17)15-6-3-4-8-20-15/h2-4,6,8,14H,1,5,7,9-13H2,(H,26,27)(H,21,22,23).
What are the key properties of 3-[[6-(4-ethenylsulfonyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid?
3-[[6-(4-ethenylsulfonyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid has a molecular weight of 432.51 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-ethenylsulfonyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 137349487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).