1-[4-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-3-(4-fluorophenyl)urea

C30H23FN8O — CID 25104834

IUPAC1-[4-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1
InChIInChI=1S/C30H23FN8O/c31-22-11-13-24(14-12-22)33-30(40)34-25-17-15-23(16-18-25)32-28-26-29(36-27(35-28)21-9-5-2-6-10-21)39(38-37-26)19-20-7-3-1-4-8-20/h1-18H,19H2,(H,32,35,36)(H2,33,34,40)
InChIKeyOLHVMYLPYPPJJK-UHFFFAOYSA-N
MW530.57 g/mol
LogP6.46
Rot. Bonds7

About 1-[4-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-3-(4-fluorophenyl)urea

1-[4-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-3-(4-fluorophenyl)urea (PubChem CID 25104834) has the molecular formula C30H23FN8O and a molecular weight of 530.57 g/mol. Its IUPAC name is 1-[4-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-3-(4-fluorophenyl)urea
PubChem CID25104834
Molecular FormulaC30H23FN8O
Molecular Weight530.57 g/mol
Exact Mass530.20
IUPAC Name1-[4-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1
InChIInChI=1S/C30H23FN8O/c31-22-11-13-24(14-12-22)33-30(40)34-25-17-15-23(16-18-25)32-28-26-29(36-27(35-28)21-9-5-2-6-10-21)39(38-37-26)19-20-7-3-1-4-8-20/h1-18H,19H2,(H,32,35,36)(H2,33,34,40)
InChIKeyOLHVMYLPYPPJJK-UHFFFAOYSA-N
XLogP6.46
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-3-(4-fluorophenyl)urea (CID 25104834) is 1-[4-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)Nc1ccc(Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1.
What is the InChIKey of 1-[4-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-3-(4-fluorophenyl)urea?
The InChIKey is OLHVMYLPYPPJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN8O/c31-22-11-13-24(14-12-22)33-30(40)34-25-17-15-23(16-18-25)32-28-26-29(36-27(35-28)21-9-5-2-6-10-21)39(38-37-26)19-20-7-3-1-4-8-20/h1-18H,19H2,(H,32,35,36)(H2,33,34,40).
What are the key properties of 1-[4-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-3-(4-fluorophenyl)urea?
1-[4-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-3-(4-fluorophenyl)urea has a molecular weight of 530.57 g/mol, XLogP of 6.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 25104834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).