N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclobutanecarboxamide

C22H19FN6O — CID 71723438

IUPACN-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclobutanecarboxamide
SMILESO=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F)C1CCC1
InChIInChI=1S/C22H19FN6O/c23-17-12-5-4-9-16(17)13-29-21-18(27-28-29)20(26-22(30)15-10-6-11-15)24-19(25-21)14-7-2-1-3-8-14/h1-5,7-9,12,15H,6,10-11,13H2,(H,24,25,26,30)
InChIKeyLWLKNQAHAAQNLO-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.81
Rot. Bonds5

About N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclobutanecarboxamide

N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclobutanecarboxamide (PubChem CID 71723438) has the molecular formula C22H19FN6O and a molecular weight of 402.43 g/mol. Its IUPAC name is N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclobutanecarboxamide
PubChem CID71723438
Molecular FormulaC22H19FN6O
Molecular Weight402.43 g/mol
Exact Mass402.16
IUPAC NameN-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclobutanecarboxamide
SMILESO=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F)C1CCC1
InChIInChI=1S/C22H19FN6O/c23-17-12-5-4-9-16(17)13-29-21-18(27-28-29)20(26-22(30)15-10-6-11-15)24-19(25-21)14-7-2-1-3-8-14/h1-5,7-9,12,15H,6,10-11,13H2,(H,24,25,26,30)
InChIKeyLWLKNQAHAAQNLO-UHFFFAOYSA-N
XLogP3.81
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclobutanecarboxamide (CID 71723438) is N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclobutanecarboxamide is O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F)C1CCC1.
What is the InChIKey of N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclobutanecarboxamide?
The InChIKey is LWLKNQAHAAQNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O/c23-17-12-5-4-9-16(17)13-29-21-18(27-28-29)20(26-22(30)15-10-6-11-15)24-19(25-21)14-7-2-1-3-8-14/h1-5,7-9,12,15H,6,10-11,13H2,(H,24,25,26,30).
What are the key properties of N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclobutanecarboxamide?
N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclobutanecarboxamide has a molecular weight of 402.43 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclobutanecarboxamide is sourced from PubChem (CID 71723438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).