3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid

C27H25N4O4PS — CID 59481605

IUPAC3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2ccc(-c3cc4nc(C)ccn4n3)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C27H25N4O4PS/c1-16-5-10-23(17(2)13-16)36(34,35-4)30-22-14-24(37-26(22)27(32)33)20-8-6-19(7-9-20)21-15-25-28-18(3)11-12-31(25)29-21/h5-15H,1-4H3,(H,30,34)(H,32,33)
InChIKeyCZVZTCQYYHIDEO-UHFFFAOYSA-N
MW532.56 g/mol
LogP6.33
Rot. Bonds7

About 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid

3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid (PubChem CID 59481605) has the molecular formula C27H25N4O4PS and a molecular weight of 532.56 g/mol. Its IUPAC name is 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid
PubChem CID59481605
Molecular FormulaC27H25N4O4PS
Molecular Weight532.56 g/mol
Exact Mass532.13
IUPAC Name3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2ccc(-c3cc4nc(C)ccn4n3)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C27H25N4O4PS/c1-16-5-10-23(17(2)13-16)36(34,35-4)30-22-14-24(37-26(22)27(32)33)20-8-6-19(7-9-20)21-15-25-28-18(3)11-12-31(25)29-21/h5-15H,1-4H3,(H,30,34)(H,32,33)
InChIKeyCZVZTCQYYHIDEO-UHFFFAOYSA-N
XLogP6.33
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid (CID 59481605) is 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid is COP(=O)(Nc1cc(-c2ccc(-c3cc4nc(C)ccn4n3)cc2)sc1C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is CZVZTCQYYHIDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N4O4PS/c1-16-5-10-23(17(2)13-16)36(34,35-4)30-22-14-24(37-26(22)27(32)33)20-8-6-19(7-9-20)21-15-25-28-18(3)11-12-31(25)29-21/h5-15H,1-4H3,(H,30,34)(H,32,33).
What are the key properties of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid?
3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 532.56 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59481605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).