3-(3-fluorophenyl)-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-amine

C24H27FN8O — CID 11363205

IUPAC3-(3-fluorophenyl)-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCN1CCN(CCCOc2ccc(Nc3ncc4nnn(-c5cccc(F)c5)c4n3)cc2)CC1
InChIInChI=1S/C24H27FN8O/c1-31-11-13-32(14-12-31)10-3-15-34-21-8-6-19(7-9-21)27-24-26-17-22-23(28-24)33(30-29-22)20-5-2-4-18(25)16-20/h2,4-9,16-17H,3,10-15H2,1H3,(H,26,27,28)
InChIKeyPASWXCPAHIBTRF-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.11
Rot. Bonds8

About 3-(3-fluorophenyl)-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-amine

3-(3-fluorophenyl)-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 11363205) has the molecular formula C24H27FN8O and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID11363205
Molecular FormulaC24H27FN8O
Molecular Weight462.53 g/mol
Exact Mass462.23
IUPAC Name3-(3-fluorophenyl)-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCN1CCN(CCCOc2ccc(Nc3ncc4nnn(-c5cccc(F)c5)c4n3)cc2)CC1
InChIInChI=1S/C24H27FN8O/c1-31-11-13-32(14-12-31)10-3-15-34-21-8-6-19(7-9-21)27-24-26-17-22-23(28-24)33(30-29-22)20-5-2-4-18(25)16-20/h2,4-9,16-17H,3,10-15H2,1H3,(H,26,27,28)
InChIKeyPASWXCPAHIBTRF-UHFFFAOYSA-N
XLogP3.11
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluorophenyl)-N-[3-(1H-pyrazol-5-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine
CID 58691441
3-(3-fluorophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine
CID 11372644
3-(3-fluorophenyl)-N-(3-pyridin-3-ylphenyl)triazolo[4,5-d]pyrimidin-5-amine
CID 58691451
4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 11691992
3-(4-ethoxyphenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
CID 71668072
3-(4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 71667332
3-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 11663039
3-N-[3-(3,5-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]benzene-1,3-diamine
CID 70338594
4-N-[3-[3-[(1-cyclopropylethenylamino)methyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]benzene-1,4-diamine
CID 89336343
N-[[3-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]cyclopropanecarboxamide
CID 11545488
2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-N-propan-2-ylpurine-2,8,9-triamine
CID 89482649
ethyl 3-[4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoate
CID 69073118

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-(3-fluorophenyl)-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-amine (CID 11363205) is 3-(3-fluorophenyl)-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-(3-fluorophenyl)-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-(3-fluorophenyl)-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-amine is CN1CCN(CCCOc2ccc(Nc3ncc4nnn(-c5cccc(F)c5)c4n3)cc2)CC1.
What is the InChIKey of 3-(3-fluorophenyl)-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is PASWXCPAHIBTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O/c1-31-11-13-32(14-12-31)10-3-15-34-21-8-6-19(7-9-21)27-24-26-17-22-23(28-24)33(30-29-22)20-5-2-4-18(25)16-20/h2,4-9,16-17H,3,10-15H2,1H3,(H,26,27,28).
What are the key properties of 3-(3-fluorophenyl)-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-amine?
3-(3-fluorophenyl)-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 462.53 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 11363205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).