5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(piperidin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C21H24FN7O2 — CID 59460792

IUPAC5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(piperidin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCC3CCNCC3)n3ncnc3n2)ccc1F
InChIInChI=1S/C21H24FN7O2/c1-13-8-15(2-3-16(13)22)11-24-19(30)17-9-18(29-21(28-17)26-12-27-29)20(31)25-10-14-4-6-23-7-5-14/h2-3,8-9,12,14,23H,4-7,10-11H2,1H3,(H,24,30)(H,25,31)
InChIKeyXKUIKNBJAQCTPR-UHFFFAOYSA-N
MW425.47 g/mol
LogP1.23
Rot. Bonds6

About 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(piperidin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(piperidin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460792) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(piperidin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(piperidin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460792
Molecular FormulaC21H24FN7O2
Molecular Weight425.47 g/mol
Exact Mass425.20
IUPAC Name5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(piperidin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCC3CCNCC3)n3ncnc3n2)ccc1F
InChIInChI=1S/C21H24FN7O2/c1-13-8-15(2-3-16(13)22)11-24-19(30)17-9-18(29-21(28-17)26-12-27-29)20(31)25-10-14-4-6-23-7-5-14/h2-3,8-9,12,14,23H,4-7,10-11H2,1H3,(H,24,30)(H,25,31)
InChIKeyXKUIKNBJAQCTPR-UHFFFAOYSA-N
XLogP1.23
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(piperidin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(piperidin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460792) is 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(piperidin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(piperidin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(piperidin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NCC3CCNCC3)n3ncnc3n2)ccc1F.
What is the InChIKey of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(piperidin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is XKUIKNBJAQCTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O2/c1-13-8-15(2-3-16(13)22)11-24-19(30)17-9-18(29-21(28-17)26-12-27-29)20(31)25-10-14-4-6-23-7-5-14/h2-3,8-9,12,14,23H,4-7,10-11H2,1H3,(H,24,30)(H,25,31).
What are the key properties of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(piperidin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(piperidin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 425.47 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(piperidin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59460792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).