3-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-6-methyl-4-methylideneoxazine

C19H23F2N7O — CID 163416603

IUPAC3-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-6-methyl-4-methylideneoxazine
SMILESC=C1C=C(C)ON=C1Cn1nnc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C19H23F2N7O/c1-11-8-12(2)29-25-13(11)9-28-16-14(24-26-28)15(22-17(23-16)18(3,4)5)27-7-6-19(20,21)10-27/h8H,1,6-7,9-10H2,2-5H3
InChIKeyAEYFDYTUAFAWDB-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.21
Rot. Bonds3

About 3-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-6-methyl-4-methylideneoxazine

3-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-6-methyl-4-methylideneoxazine (PubChem CID 163416603) has the molecular formula C19H23F2N7O and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-6-methyl-4-methylideneoxazine.

Molecular Properties

Compound Name3-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-6-methyl-4-methylideneoxazine
PubChem CID163416603
Molecular FormulaC19H23F2N7O
Molecular Weight403.44 g/mol
Exact Mass403.19
IUPAC Name3-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-6-methyl-4-methylideneoxazine
SMILESC=C1C=C(C)ON=C1Cn1nnc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C19H23F2N7O/c1-11-8-12(2)29-25-13(11)9-28-16-14(24-26-28)15(22-17(23-16)18(3,4)5)27-7-6-19(20,21)10-27/h8H,1,6-7,9-10H2,2-5H3
InChIKeyAEYFDYTUAFAWDB-UHFFFAOYSA-N
XLogP3.21
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-6-methyl-4-methylideneoxazine?
The IUPAC name of 3-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-6-methyl-4-methylideneoxazine (CID 163416603) is 3-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-6-methyl-4-methylideneoxazine.
What is the SMILES notation for 3-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-6-methyl-4-methylideneoxazine?
The canonical SMILES for 3-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-6-methyl-4-methylideneoxazine is C=C1C=C(C)ON=C1Cn1nnc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21.
What is the InChIKey of 3-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-6-methyl-4-methylideneoxazine?
The InChIKey is AEYFDYTUAFAWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N7O/c1-11-8-12(2)29-25-13(11)9-28-16-14(24-26-28)15(22-17(23-16)18(3,4)5)27-7-6-19(20,21)10-27/h8H,1,6-7,9-10H2,2-5H3.
What are the key properties of 3-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-6-methyl-4-methylideneoxazine?
3-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-6-methyl-4-methylideneoxazine has a molecular weight of 403.44 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-6-methyl-4-methylideneoxazine is sourced from PubChem (CID 163416603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).