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

C20H23F2N7O2 — CID 122517523

IUPAC5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine
SMILESCOc1cc(-c2nc(N3CCC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N
InChIInChI=1S/C20H23F2N7O2/c1-19(2)18-25-13-16(28-5-4-20(21,22)10-28)26-15(27-17(13)29(18)6-7-31-19)11-8-12(30-3)14(23)24-9-11/h8-9H,4-7,10H2,1-3H3,(H2,23,24)
InChIKeyYVNFZHJEYQNWAU-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.59
Rot. Bonds3

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

5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine (PubChem CID 122517523) has the molecular formula C20H23F2N7O2 and a molecular weight of 431.45 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-methoxypyridin-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-methoxypyridin-2-amine
PubChem CID122517523
Molecular FormulaC20H23F2N7O2
Molecular Weight431.45 g/mol
Exact Mass431.19
IUPAC Name5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine
SMILESCOc1cc(-c2nc(N3CCC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N
InChIInChI=1S/C20H23F2N7O2/c1-19(2)18-25-13-16(28-5-4-20(21,22)10-28)26-15(27-17(13)29(18)6-7-31-19)11-8-12(30-3)14(23)24-9-11/h8-9H,4-7,10H2,1-3H3,(H2,23,24)
InChIKeyYVNFZHJEYQNWAU-UHFFFAOYSA-N
XLogP2.59
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.59
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-methoxypyridin-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-methoxypyridin-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-methoxypyridin-2-amine (CID 122517523) is 5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-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-methoxypyridin-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-methoxypyridin-2-amine is COc1cc(-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-methoxypyridin-2-amine?
The InChIKey is YVNFZHJEYQNWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N7O2/c1-19(2)18-25-13-16(28-5-4-20(21,22)10-28)26-15(27-17(13)29(18)6-7-31-19)11-8-12(30-3)14(23)24-9-11/h8-9H,4-7,10H2,1-3H3,(H2,23,24).
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-methoxypyridin-2-amine?
5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine has a molecular weight of 431.45 g/mol, XLogP of 2.59, 3 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-methoxypyridin-2-amine is sourced from PubChem (CID 122517523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).