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

C21H25F2N7O2 — CID 122536082

IUPAC5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-2-amine
SMILESCCOc1cc(-c2nc(N3CCC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N
InChIInChI=1S/C21H25F2N7O2/c1-4-31-13-9-12(10-25-15(13)24)16-27-17(29-6-5-21(22,23)11-29)14-18(28-16)30-7-8-32-20(2,3)19(30)26-14/h9-10H,4-8,11H2,1-3H3,(H2,24,25)
InChIKeyVNIWWQZAPBBYFG-UHFFFAOYSA-N
MW445.47 g/mol
LogP2.98
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-ethoxypyridin-2-amine

5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-2-amine (PubChem CID 122536082) has the molecular formula C21H25F2N7O2 and a molecular weight of 445.47 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-ethoxypyridin-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-ethoxypyridin-2-amine
PubChem CID122536082
Molecular FormulaC21H25F2N7O2
Molecular Weight445.47 g/mol
Exact Mass445.20
IUPAC Name5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-2-amine
SMILESCCOc1cc(-c2nc(N3CCC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N
InChIInChI=1S/C21H25F2N7O2/c1-4-31-13-9-12(10-25-15(13)24)16-27-17(29-6-5-21(22,23)11-29)14-18(28-16)30-7-8-32-20(2,3)19(30)26-14/h9-10H,4-8,11H2,1-3H3,(H2,24,25)
InChIKeyVNIWWQZAPBBYFG-UHFFFAOYSA-N
XLogP2.98
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.98
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-ethoxypyridin-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-ethoxypyridin-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-ethoxypyridin-2-amine (CID 122536082) is 5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-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-ethoxypyridin-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-ethoxypyridin-2-amine is CCOc1cc(-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-ethoxypyridin-2-amine?
The InChIKey is VNIWWQZAPBBYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N7O2/c1-4-31-13-9-12(10-25-15(13)24)16-27-17(29-6-5-21(22,23)11-29)14-18(28-16)30-7-8-32-20(2,3)19(30)26-14/h9-10H,4-8,11H2,1-3H3,(H2,24,25).
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-ethoxypyridin-2-amine?
5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-2-amine has a molecular weight of 445.47 g/mol, XLogP of 2.98, 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-ethoxypyridin-2-amine is sourced from PubChem (CID 122536082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).