3-[[2-pyridin-2-yl-6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid

C17H17N5O2S — CID 56962895

IUPAC3-[[2-pyridin-2-yl-6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)CCNc1cc(NCc2cccs2)nc(-c2ccccn2)n1
InChIInChI=1S/C17H17N5O2S/c23-16(24)6-8-19-14-10-15(20-11-12-4-3-9-25-12)22-17(21-14)13-5-1-2-7-18-13/h1-5,7,9-10H,6,8,11H2,(H,23,24)(H2,19,20,21,22)
InChIKeyIXNWLWQZPZYBSG-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.10
Rot. Bonds8

About 3-[[2-pyridin-2-yl-6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid

3-[[2-pyridin-2-yl-6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 56962895) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-[[2-pyridin-2-yl-6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-pyridin-2-yl-6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid
PubChem CID56962895
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name3-[[2-pyridin-2-yl-6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)CCNc1cc(NCc2cccs2)nc(-c2ccccn2)n1
InChIInChI=1S/C17H17N5O2S/c23-16(24)6-8-19-14-10-15(20-11-12-4-3-9-25-12)22-17(21-14)13-5-1-2-7-18-13/h1-5,7,9-10H,6,8,11H2,(H,23,24)(H2,19,20,21,22)
InChIKeyIXNWLWQZPZYBSG-UHFFFAOYSA-N
XLogP3.10
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-pyridin-2-yl-6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 3-[[2-pyridin-2-yl-6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid (CID 56962895) is 3-[[2-pyridin-2-yl-6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-pyridin-2-yl-6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-[[2-pyridin-2-yl-6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid is O=C(O)CCNc1cc(NCc2cccs2)nc(-c2ccccn2)n1.
What is the InChIKey of 3-[[2-pyridin-2-yl-6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is IXNWLWQZPZYBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c23-16(24)6-8-19-14-10-15(20-11-12-4-3-9-25-12)22-17(21-14)13-5-1-2-7-18-13/h1-5,7,9-10H,6,8,11H2,(H,23,24)(H2,19,20,21,22).
What are the key properties of 3-[[2-pyridin-2-yl-6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid?
3-[[2-pyridin-2-yl-6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 355.42 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-pyridin-2-yl-6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 56962895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).