N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C19H22F2N6O2 — CID 133325708

IUPACN-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOCc1cc(NC2CCCN(c3ccc(OC(F)F)cc3)C2)n2ncnc2n1
InChIInChI=1S/C19H22F2N6O2/c1-28-11-14-9-17(27-19(25-14)22-12-23-27)24-13-3-2-8-26(10-13)15-4-6-16(7-5-15)29-18(20)21/h4-7,9,12-13,18,24H,2-3,8,10-11H2,1H3
InChIKeyPGDWJAJSZBPRAJ-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.95
Rot. Bonds7

About N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 133325708) has the molecular formula C19H22F2N6O2 and a molecular weight of 404.42 g/mol. Its IUPAC name is N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID133325708
Molecular FormulaC19H22F2N6O2
Molecular Weight404.42 g/mol
Exact Mass404.18
IUPAC NameN-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOCc1cc(NC2CCCN(c3ccc(OC(F)F)cc3)C2)n2ncnc2n1
InChIInChI=1S/C19H22F2N6O2/c1-28-11-14-9-17(27-19(25-14)22-12-23-27)24-13-3-2-8-26(10-13)15-4-6-16(7-5-15)29-18(20)21/h4-7,9,12-13,18,24H,2-3,8,10-11H2,1H3
InChIKeyPGDWJAJSZBPRAJ-UHFFFAOYSA-N
XLogP2.95
TPSA76.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-[3-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]benzonitrile
CID 133296323
5-(methoxymethyl)-N-methyl-N-(1-phenylpiperidin-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133315989
N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-4-methylpyrimidin-2-amine
CID 133325736
1-tert-butyl-4-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pyrrolidin-2-one
CID 133342238
[1-[6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133325726
5-(methoxymethyl)-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 130626781
5-(methoxymethyl)-N-(2-phenyloxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133474303
3-cyclohexyl-3-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol
CID 71996444
N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133330058
2-[[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]cyclopentan-1-ol
CID 133324043
5-(methoxymethyl)-7-(2-pentan-2-ylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 133377071
6-cyclopropyl-2-[4-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]pyridazin-3-one
CID 126935189

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 133325708) is N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is COCc1cc(NC2CCCN(c3ccc(OC(F)F)cc3)C2)n2ncnc2n1.
What is the InChIKey of N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is PGDWJAJSZBPRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6O2/c1-28-11-14-9-17(27-19(25-14)22-12-23-27)24-13-3-2-8-26(10-13)15-4-6-16(7-5-15)29-18(20)21/h4-7,9,12-13,18,24H,2-3,8,10-11H2,1H3.
What are the key properties of N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 404.42 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 133325708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).