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

C16H14N6O2S — CID 155280554

IUPAC2-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(Nc2ncc3ccn(Cc4ccsc4)c3n2)cn1
InChIInChI=1S/C16H14N6O2S/c23-14(24)9-22-8-13(6-18-22)19-16-17-5-12-1-3-21(15(12)20-16)7-11-2-4-25-10-11/h1-6,8,10H,7,9H2,(H,23,24)(H,17,19,20)
InChIKeyDGDUSCOTNDRLIG-UHFFFAOYSA-N
MW354.40 g/mol
LogP2.57
Rot. Bonds6

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

2-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid (PubChem CID 155280554) has the molecular formula C16H14N6O2S and a molecular weight of 354.40 g/mol. Its IUPAC name is 2-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
PubChem CID155280554
Molecular FormulaC16H14N6O2S
Molecular Weight354.40 g/mol
Exact Mass354.09
IUPAC Name2-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(Nc2ncc3ccn(Cc4ccsc4)c3n2)cn1
InChIInChI=1S/C16H14N6O2S/c23-14(24)9-22-8-13(6-18-22)19-16-17-5-12-1-3-21(15(12)20-16)7-11-2-4-25-10-11/h1-6,8,10H,7,9H2,(H,23,24)(H,17,19,20)
InChIKeyDGDUSCOTNDRLIG-UHFFFAOYSA-N
XLogP2.57
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid (CID 155280554) is 2-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(Nc2ncc3ccn(Cc4ccsc4)c3n2)cn1.
What is the InChIKey of 2-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is DGDUSCOTNDRLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2S/c23-14(24)9-22-8-13(6-18-22)19-16-17-5-12-1-3-21(15(12)20-16)7-11-2-4-25-10-11/h1-6,8,10H,7,9H2,(H,23,24)(H,17,19,20).
What are the key properties of 2-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?
2-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 354.40 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 155280554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).