3-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid

C19H26N6O2S — CID 127026031

IUPAC3-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(-c2nccs2)cc(N2CCC(N3CCCC3)CC2)n1
InChIInChI=1S/C19H26N6O2S/c26-17(27)3-6-21-19-22-15(18-20-7-12-28-18)13-16(23-19)25-10-4-14(5-11-25)24-8-1-2-9-24/h7,12-14H,1-6,8-11H2,(H,26,27)(H,21,22,23)
InChIKeyJGAWTKDKBGYTGQ-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.55
Rot. Bonds7

About 3-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid

3-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (PubChem CID 127026031) has the molecular formula C19H26N6O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
PubChem CID127026031
Molecular FormulaC19H26N6O2S
Molecular Weight402.52 g/mol
Exact Mass402.18
IUPAC Name3-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(-c2nccs2)cc(N2CCC(N3CCCC3)CC2)n1
InChIInChI=1S/C19H26N6O2S/c26-17(27)3-6-21-19-22-15(18-20-7-12-28-18)13-16(23-19)25-10-4-14(5-11-25)24-8-1-2-9-24/h7,12-14H,1-6,8-11H2,(H,26,27)(H,21,22,23)
InChIKeyJGAWTKDKBGYTGQ-UHFFFAOYSA-N
XLogP2.55
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (CID 127026031) is 3-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is O=C(O)CCNc1nc(-c2nccs2)cc(N2CCC(N3CCCC3)CC2)n1.
What is the InChIKey of 3-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is JGAWTKDKBGYTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2S/c26-17(27)3-6-21-19-22-15(18-20-7-12-28-18)13-16(23-19)25-10-4-14(5-11-25)24-8-1-2-9-24/h7,12-14H,1-6,8-11H2,(H,26,27)(H,21,22,23).
What are the key properties of 3-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
3-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 402.52 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 127026031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).