5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine

C22H27F2N7O2 — CID 122536073

IUPAC5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine
SMILESCC(C)Oc1cc(-c2nc(N3CCC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N
InChIInChI=1S/C22H27F2N7O2/c1-12(2)33-14-9-13(10-26-16(14)25)17-28-18(30-6-5-22(23,24)11-30)15-19(29-17)31-7-8-32-21(3,4)20(31)27-15/h9-10,12H,5-8,11H2,1-4H3,(H2,25,26)
InChIKeyCMTRFNMQXFFSPJ-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.37
Rot. Bonds4

About 5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine

5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine (PubChem CID 122536073) has the molecular formula C22H27F2N7O2 and a molecular weight of 459.50 g/mol. Its IUPAC name is 5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine.

Molecular Properties

Compound Name5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine
PubChem CID122536073
Molecular FormulaC22H27F2N7O2
Molecular Weight459.50 g/mol
Exact Mass459.22
IUPAC Name5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine
SMILESCC(C)Oc1cc(-c2nc(N3CCC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N
InChIInChI=1S/C22H27F2N7O2/c1-12(2)33-14-9-13(10-26-16(14)25)17-28-18(30-6-5-22(23,24)11-30)15-19(29-17)31-7-8-32-21(3,4)20(31)27-15/h9-10,12H,5-8,11H2,1-4H3,(H2,25,26)
InChIKeyCMTRFNMQXFFSPJ-UHFFFAOYSA-N
XLogP3.37
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine?
The IUPAC name of 5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine (CID 122536073) is 5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine.
What is the SMILES notation for 5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine?
The canonical SMILES for 5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine is CC(C)Oc1cc(-c2nc(N3CCC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N.
What is the InChIKey of 5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine?
The InChIKey is CMTRFNMQXFFSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N7O2/c1-12(2)33-14-9-13(10-26-16(14)25)17-28-18(30-6-5-22(23,24)11-30)15-19(29-17)31-7-8-32-21(3,4)20(31)27-15/h9-10,12H,5-8,11H2,1-4H3,(H2,25,26).
What are the key properties of 5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine?
5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine has a molecular weight of 459.50 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine is sourced from PubChem (CID 122536073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).