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

C24H23FN6O — CID 71723577

IUPACN-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclohexanecarboxamide
SMILESO=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F)C1CCCCC1
InChIInChI=1S/C24H23FN6O/c25-19-14-8-7-13-18(19)15-31-23-20(29-30-31)22(28-24(32)17-11-5-2-6-12-17)26-21(27-23)16-9-3-1-4-10-16/h1,3-4,7-10,13-14,17H,2,5-6,11-12,15H2,(H,26,27,28,32)
InChIKeyYAHWVOBXPRTPPC-UHFFFAOYSA-N
MW430.49 g/mol
LogP4.59
Rot. Bonds5

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

N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclohexanecarboxamide (PubChem CID 71723577) has the molecular formula C24H23FN6O and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclohexanecarboxamide
PubChem CID71723577
Molecular FormulaC24H23FN6O
Molecular Weight430.49 g/mol
Exact Mass430.19
IUPAC NameN-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclohexanecarboxamide
SMILESO=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F)C1CCCCC1
InChIInChI=1S/C24H23FN6O/c25-19-14-8-7-13-18(19)15-31-23-20(29-30-31)22(28-24(32)17-11-5-2-6-12-17)26-21(27-23)16-9-3-1-4-10-16/h1,3-4,7-10,13-14,17H,2,5-6,11-12,15H2,(H,26,27,28,32)
InChIKeyYAHWVOBXPRTPPC-UHFFFAOYSA-N
XLogP4.59
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclobutanecarboxamide
CID 71723438
3-benzyl-5-phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine
CID 10063481
1-(4-((3-benzyl-5-phenyl-3H-(1,2,3)triazolo(4,5-d)pyrimidin-7-yl)amino)phenyl)-3-(4-fluorophenyl)urea
CID 25104834
9-(Ortho-fluorobenzyl)-2-phenyl-azaadenine (1bis)
CID 71723436
N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclopropanecarboxamide
CID 71723437
N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclopentanecarboxamide
CID 71723439
3-chloro-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide
CID 71723580
3-fluoro-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide
CID 71723581
N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-3-nitrobenzamide
CID 71723716
N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-4-nitrobenzamide
CID 71723717
N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-4-iodobenzamide
CID 71723718
4-amino-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide
CID 71723720

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclohexanecarboxamide (CID 71723577) is N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclohexanecarboxamide is O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F)C1CCCCC1.
What is the InChIKey of N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclohexanecarboxamide?
The InChIKey is YAHWVOBXPRTPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O/c25-19-14-8-7-13-18(19)15-31-23-20(29-30-31)22(28-24(32)17-11-5-2-6-12-17)26-21(27-23)16-9-3-1-4-10-16/h1,3-4,7-10,13-14,17H,2,5-6,11-12,15H2,(H,26,27,28,32).
What are the key properties of N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclohexanecarboxamide?
N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclohexanecarboxamide has a molecular weight of 430.49 g/mol, XLogP of 4.59, 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]cyclohexanecarboxamide is sourced from PubChem (CID 71723577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).