3-[[5-[difluoro(phenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole

C19H18F2N10O — CID 138602894

IUPAC3-[[5-[difluoro(phenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole
SMILESCc1nonc1Cn1nnc2c(N3CCC4(C3)NN4)nc(C(F)(F)c3ccccc3)nc21
InChIInChI=1S/C19H18F2N10O/c1-11-13(26-32-25-11)9-31-16-14(24-29-31)15(30-8-7-18(10-30)27-28-18)22-17(23-16)19(20,21)12-5-3-2-4-6-12/h2-6,27-28H,7-10H2,1H3
InChIKeyOAOMOPKMTPMQAJ-UHFFFAOYSA-N
MW440.42 g/mol
LogP1.12
Rot. Bonds5

About 3-[[5-[difluoro(phenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole

3-[[5-[difluoro(phenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole (PubChem CID 138602894) has the molecular formula C19H18F2N10O and a molecular weight of 440.42 g/mol. Its IUPAC name is 3-[[5-[difluoro(phenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-[[5-[difluoro(phenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole
PubChem CID138602894
Molecular FormulaC19H18F2N10O
Molecular Weight440.42 g/mol
Exact Mass440.16
IUPAC Name3-[[5-[difluoro(phenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole
SMILESCc1nonc1Cn1nnc2c(N3CCC4(C3)NN4)nc(C(F)(F)c3ccccc3)nc21
InChIInChI=1S/C19H18F2N10O/c1-11-13(26-32-25-11)9-31-16-14(24-29-31)15(30-8-7-18(10-30)27-28-18)22-17(23-16)19(20,21)12-5-3-2-4-6-12/h2-6,27-28H,7-10H2,1H3
InChIKeyOAOMOPKMTPMQAJ-UHFFFAOYSA-N
XLogP1.12
TPSA142.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[[5-[difluoro(phenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole with MolForge

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Related Compounds

3-[[5-tert-butyl-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole
CID 138602909
5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidine
CID 138602906
1-[5-amino-6-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine
CID 145421129
[2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl thiocyanate
CID 138605928
5-tert-butyl-3-[(2-chloro-3-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71558827
3-[[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole
CID 121320506
5-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 86683348
3-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-6-methyl-4-methylideneoxazine
CID 163416603
6-[5-tert-butyl-3-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane
CID 86683364
5-tert-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71558826
5-tert-butyl-3-[(2,5-dichloro-3-pyridinyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71558977
(3S)-1-[2-tert-butyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-ol
CID 86305337

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[difluoro(phenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole?
The IUPAC name of 3-[[5-[difluoro(phenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole (CID 138602894) is 3-[[5-[difluoro(phenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole.
What is the SMILES notation for 3-[[5-[difluoro(phenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole?
The canonical SMILES for 3-[[5-[difluoro(phenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole is Cc1nonc1Cn1nnc2c(N3CCC4(C3)NN4)nc(C(F)(F)c3ccccc3)nc21.
What is the InChIKey of 3-[[5-[difluoro(phenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole?
The InChIKey is OAOMOPKMTPMQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N10O/c1-11-13(26-32-25-11)9-31-16-14(24-29-31)15(30-8-7-18(10-30)27-28-18)22-17(23-16)19(20,21)12-5-3-2-4-6-12/h2-6,27-28H,7-10H2,1H3.
What are the key properties of 3-[[5-[difluoro(phenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole?
3-[[5-[difluoro(phenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole has a molecular weight of 440.42 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[difluoro(phenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole is sourced from PubChem (CID 138602894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).