1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]pyrazole-4-carboxylic acid

C26H26N7O4P — CID 135905448

IUPAC1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]pyrazole-4-carboxylic acid
SMILESCOP(=O)(Nc1nn(-c2ccc(-c3cc4nc(C)cc(N)n4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C26H26N7O4P/c1-15-5-10-22(16(2)11-15)38(36,37-4)31-25-20(26(34)35)14-32(30-25)19-8-6-18(7-9-19)21-13-24-28-17(3)12-23(27)33(24)29-21/h5-14H,27H2,1-4H3,(H,34,35)(H,30,31,36)
InChIKeyDGOTYTQLPLGHOO-UHFFFAOYSA-N
MW531.51 g/mol
LogP4.36
Rot. Bonds7

About 1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]pyrazole-4-carboxylic acid

1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]pyrazole-4-carboxylic acid (PubChem CID 135905448) has the molecular formula C26H26N7O4P and a molecular weight of 531.51 g/mol. Its IUPAC name is 1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]pyrazole-4-carboxylic acid
PubChem CID135905448
Molecular FormulaC26H26N7O4P
Molecular Weight531.51 g/mol
Exact Mass531.18
IUPAC Name1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]pyrazole-4-carboxylic acid
SMILESCOP(=O)(Nc1nn(-c2ccc(-c3cc4nc(C)cc(N)n4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C26H26N7O4P/c1-15-5-10-22(16(2)11-15)38(36,37-4)31-25-20(26(34)35)14-32(30-25)19-8-6-18(7-9-19)21-13-24-28-17(3)12-23(27)33(24)29-21/h5-14H,27H2,1-4H3,(H,34,35)(H,30,31,36)
InChIKeyDGOTYTQLPLGHOO-UHFFFAOYSA-N
XLogP4.36
TPSA149.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.51
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]pyrazole-4-carboxylic acid (CID 135905448) is 1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]pyrazole-4-carboxylic acid is COP(=O)(Nc1nn(-c2ccc(-c3cc4nc(C)cc(N)n4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]pyrazole-4-carboxylic acid?
The InChIKey is DGOTYTQLPLGHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N7O4P/c1-15-5-10-22(16(2)11-15)38(36,37-4)31-25-20(26(34)35)14-32(30-25)19-8-6-18(7-9-19)21-13-24-28-17(3)12-23(27)33(24)29-21/h5-14H,27H2,1-4H3,(H,34,35)(H,30,31,36).
What are the key properties of 1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]pyrazole-4-carboxylic acid?
1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]pyrazole-4-carboxylic acid has a molecular weight of 531.51 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 135905448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).