[4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phosphonic acid

C17H20N5O3P — CID 162521892

IUPAC[4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phosphonic acid
SMILESCc1nc2ncnn2c(N2CCCC2)c1Cc1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C17H20N5O3P/c1-12-15(10-13-4-6-14(7-5-13)26(23,24)25)16(21-8-2-3-9-21)22-17(20-12)18-11-19-22/h4-7,11H,2-3,8-10H2,1H3,(H2,23,24,25)
InChIKeyNBVHJUPAKLPATO-UHFFFAOYSA-N
MW373.35 g/mol
LogP1.43
Rot. Bonds4

About [4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phosphonic acid

[4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phosphonic acid (PubChem CID 162521892) has the molecular formula C17H20N5O3P and a molecular weight of 373.35 g/mol. Its IUPAC name is [4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phosphonic acid
PubChem CID162521892
Molecular FormulaC17H20N5O3P
Molecular Weight373.35 g/mol
Exact Mass373.13
IUPAC Name[4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phosphonic acid
SMILESCc1nc2ncnn2c(N2CCCC2)c1Cc1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C17H20N5O3P/c1-12-15(10-13-4-6-14(7-5-13)26(23,24)25)16(21-8-2-3-9-21)22-17(20-12)18-11-19-22/h4-7,11H,2-3,8-10H2,1H3,(H2,23,24,25)
InChIKeyNBVHJUPAKLPATO-UHFFFAOYSA-N
XLogP1.43
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanol
CID 6472403
[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 46098328
1-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-methylbut-2-en-1-one
CID 46098334
6-benzyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92762020
6-benzyl-7-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92762019
ethyl 2-[7-(azonan-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
CID 46096736
[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 3574687
ethyl 4-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-4-oxobutanoate
CID 46098232
[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 46098231
1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxylic acid
CID 175654822
N-(3-acetylphenyl)-1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide
CID 3227330
5,6-dimethyl-7-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 53017023

Frequently Asked Questions

What is the IUPAC name of [4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phosphonic acid?
The IUPAC name of [4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phosphonic acid (CID 162521892) is [4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phosphonic acid.
What is the SMILES notation for [4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phosphonic acid?
The canonical SMILES for [4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phosphonic acid is Cc1nc2ncnn2c(N2CCCC2)c1Cc1ccc(P(=O)(O)O)cc1.
What is the InChIKey of [4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phosphonic acid?
The InChIKey is NBVHJUPAKLPATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N5O3P/c1-12-15(10-13-4-6-14(7-5-13)26(23,24)25)16(21-8-2-3-9-21)22-17(20-12)18-11-19-22/h4-7,11H,2-3,8-10H2,1H3,(H2,23,24,25).
What are the key properties of [4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phosphonic acid?
[4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phosphonic acid has a molecular weight of 373.35 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phosphonic acid is sourced from PubChem (CID 162521892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).