3-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid

C17H16N6O2S — CID 155316895

IUPAC3-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(Nc2ncc3ccn(Cc4ccsc4)c3n2)cn1
InChIInChI=1S/C17H16N6O2S/c24-15(25)2-5-23-10-14(8-19-23)20-17-18-7-13-1-4-22(16(13)21-17)9-12-3-6-26-11-12/h1,3-4,6-8,10-11H,2,5,9H2,(H,24,25)(H,18,20,21)
InChIKeyPDPNEASIYFAKON-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.96
Rot. Bonds7

About 3-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid

3-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid (PubChem CID 155316895) has the molecular formula C17H16N6O2S and a molecular weight of 368.42 g/mol. Its IUPAC name is 3-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid
PubChem CID155316895
Molecular FormulaC17H16N6O2S
Molecular Weight368.42 g/mol
Exact Mass368.11
IUPAC Name3-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(Nc2ncc3ccn(Cc4ccsc4)c3n2)cn1
InChIInChI=1S/C17H16N6O2S/c24-15(25)2-5-23-10-14(8-19-23)20-17-18-7-13-1-4-22(16(13)21-17)9-12-3-6-26-11-12/h1,3-4,6-8,10-11H,2,5,9H2,(H,24,25)(H,18,20,21)
InChIKeyPDPNEASIYFAKON-UHFFFAOYSA-N
XLogP2.96
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid (CID 155316895) is 3-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(Nc2ncc3ccn(Cc4ccsc4)c3n2)cn1.
What is the InChIKey of 3-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid?
The InChIKey is PDPNEASIYFAKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2S/c24-15(25)2-5-23-10-14(8-19-23)20-17-18-7-13-1-4-22(16(13)21-17)9-12-3-6-26-11-12/h1,3-4,6-8,10-11H,2,5,9H2,(H,24,25)(H,18,20,21).
What are the key properties of 3-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid?
3-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid has a molecular weight of 368.42 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 155316895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).