2-[2-[2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid

C18H20N6O3S — CID 155161988

IUPAC2-[2-[2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid
SMILESCC(C(=O)O)N1CCc2sc(-c3ccnc(NC4CC=NN4C)n3)cc2C1=O
InChIInChI=1S/C18H20N6O3S/c1-10(17(26)27)24-8-5-13-11(16(24)25)9-14(28-13)12-3-6-19-18(21-12)22-15-4-7-20-23(15)2/h3,6-7,9-10,15H,4-5,8H2,1-2H3,(H,26,27)(H,19,21,22)
InChIKeyMJTYJUZNCBEFTJ-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.74
Rot. Bonds5

About 2-[2-[2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid

2-[2-[2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid (PubChem CID 155161988) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[2-[2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-[2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid
PubChem CID155161988
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name2-[2-[2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid
SMILESCC(C(=O)O)N1CCc2sc(-c3ccnc(NC4CC=NN4C)n3)cc2C1=O
InChIInChI=1S/C18H20N6O3S/c1-10(17(26)27)24-8-5-13-11(16(24)25)9-14(28-13)12-3-6-19-18(21-12)22-15-4-7-20-23(15)2/h3,6-7,9-10,15H,4-5,8H2,1-2H3,(H,26,27)(H,19,21,22)
InChIKeyMJTYJUZNCBEFTJ-UHFFFAOYSA-N
XLogP1.74
TPSA111.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid?
The IUPAC name of 2-[2-[2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid (CID 155161988) is 2-[2-[2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid.
What is the SMILES notation for 2-[2-[2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid?
The canonical SMILES for 2-[2-[2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid is CC(C(=O)O)N1CCc2sc(-c3ccnc(NC4CC=NN4C)n3)cc2C1=O.
What is the InChIKey of 2-[2-[2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid?
The InChIKey is MJTYJUZNCBEFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-10(17(26)27)24-8-5-13-11(16(24)25)9-14(28-13)12-3-6-19-18(21-12)22-15-4-7-20-23(15)2/h3,6-7,9-10,15H,4-5,8H2,1-2H3,(H,26,27)(H,19,21,22).
What are the key properties of 2-[2-[2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid?
2-[2-[2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid has a molecular weight of 400.46 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 155161988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).