2-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-one

C25H24FN7O — CID 126697778

IUPAC2-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-one
SMILESCc1ccc(C)c(Cn2cnn(-c3ccc(-c4cn(C)c5nc(C)nc(N)c45)c(F)c3)c2=O)c1
InChIInChI=1S/C25H24FN7O/c1-14-5-6-15(2)17(9-14)11-32-13-28-33(25(32)34)18-7-8-19(21(26)10-18)20-12-31(4)24-22(20)23(27)29-16(3)30-24/h5-10,12-13H,11H2,1-4H3,(H2,27,29,30)
InChIKeyDOMGYXHNSKEGFW-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.68
Rot. Bonds4

About 2-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-one

2-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 126697778) has the molecular formula C25H24FN7O and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-one
PubChem CID126697778
Molecular FormulaC25H24FN7O
Molecular Weight457.51 g/mol
Exact Mass457.20
IUPAC Name2-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-one
SMILESCc1ccc(C)c(Cn2cnn(-c3ccc(-c4cn(C)c5nc(C)nc(N)c45)c(F)c3)c2=O)c1
InChIInChI=1S/C25H24FN7O/c1-14-5-6-15(2)17(9-14)11-32-13-28-33(25(32)34)18-7-8-19(21(26)10-18)20-12-31(4)24-22(20)23(27)29-16(3)30-24/h5-10,12-13H,11H2,1-4H3,(H2,27,29,30)
InChIKeyDOMGYXHNSKEGFW-UHFFFAOYSA-N
XLogP3.68
TPSA96.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-one (CID 126697778) is 2-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-one is Cc1ccc(C)c(Cn2cnn(-c3ccc(-c4cn(C)c5nc(C)nc(N)c45)c(F)c3)c2=O)c1.
What is the InChIKey of 2-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-one?
The InChIKey is DOMGYXHNSKEGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O/c1-14-5-6-15(2)17(9-14)11-32-13-28-33(25(32)34)18-7-8-19(21(26)10-18)20-12-31(4)24-22(20)23(27)29-16(3)30-24/h5-10,12-13H,11H2,1-4H3,(H2,27,29,30).
What are the key properties of 2-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-one?
2-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 457.51 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 126697778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).