2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine

C21H26FN7 — CID 53202333

IUPAC2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCCC2)n2nc(CN3CCN(c4ccc(F)cc4)CC3)nc2n1
InChIInChI=1S/C21H26FN7/c1-16-14-20(28-8-2-3-9-28)29-21(23-16)24-19(25-29)15-26-10-12-27(13-11-26)18-6-4-17(22)5-7-18/h4-7,14H,2-3,8-13,15H2,1H3
InChIKeyRSNMGQCQRWSCEC-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.49
Rot. Bonds4

About 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine

2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 53202333) has the molecular formula C21H26FN7 and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID53202333
Molecular FormulaC21H26FN7
Molecular Weight395.49 g/mol
Exact Mass395.22
IUPAC Name2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCCC2)n2nc(CN3CCN(c4ccc(F)cc4)CC3)nc2n1
InChIInChI=1S/C21H26FN7/c1-16-14-20(28-8-2-3-9-28)29-21(23-16)24-19(25-29)15-26-10-12-27(13-11-26)18-6-4-17(22)5-7-18/h4-7,14H,2-3,8-13,15H2,1H3
InChIKeyRSNMGQCQRWSCEC-UHFFFAOYSA-N
XLogP2.49
TPSA52.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-methyl-7-piperidin-1-yl-2-[(4-propylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 53202344
2-[(4-chlorophenyl)methyl]-7-[4-(4-fluorophenyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 23608716
7-(azepan-1-yl)-5-methyl-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 53202439
2-[(4-butylpiperazin-1-yl)methyl]-5-methyl-7-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 53202353
7-(4-ethylpiperazin-1-yl)-5-methyl-2-[(4-propan-2-ylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 53202423
4-[5-methyl-2-[(4-propylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 53202358
7-(4-ethylpiperazin-1-yl)-5-methyl-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 53202426
4-[5-methyl-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 53202376
5-methyl-2-[(4-methylpiperazin-1-yl)methyl]-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 53202378
7-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 22577504
ethyl 1-[[7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]piperidine-3-carboxylate
CID 53202420
7-(4-benzylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4911740

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 53202333) is 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(N2CCCC2)n2nc(CN3CCN(c4ccc(F)cc4)CC3)nc2n1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is RSNMGQCQRWSCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7/c1-16-14-20(28-8-2-3-9-28)29-21(23-16)24-19(25-29)15-26-10-12-27(13-11-26)18-6-4-17(22)5-7-18/h4-7,14H,2-3,8-13,15H2,1H3.
What are the key properties of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 395.49 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 53202333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).