2-amino-5-(4-cyclopropyl-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyridine-3-carbonitrile;5-[4-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine

C39H41F2N15O2 — CID 158476402

IUPAC2-amino-5-(4-cyclopropyl-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyridine-3-carbonitrile;5-[4-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
SMILESCC1(C)OCCn2c1nc1c(C3CC3)nc(-c3cnc(N)c(C#N)c3)nc12.CC1(C)OCCn2c1nc1c(N3CC4CC3CC4(F)F)nc(-c3cnc(N)nc3)nc12
InChIInChI=1S/C20H22F2N8O.C19H19N7O/c1-19(2)17-26-13-15(29(17)3-4-31-19)27-14(10-7-24-18(23)25-8-10)28-16(13)30-9-11-5-12(30)6-20(11,21)22;1-19(2)18-24-14-13(10-3-4-10)23-16(25-17(14)26(18)5-6-27-19)12-7-11(8-20)15(21)22-9-12/h7-8,11-12H,3-6,9H2,1-2H3,(H2,23,24,25);7,9-10H,3-6H2,1-2H3,(H2,21,22)
InChIKeyHGZLOGJQOCWQNN-UHFFFAOYSA-N
MW789.86 g/mol
LogP4.85
Rot. Bonds4

About 2-amino-5-(4-cyclopropyl-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyridine-3-carbonitrile;5-[4-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine

2-amino-5-(4-cyclopropyl-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyridine-3-carbonitrile;5-[4-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (PubChem CID 158476402) has the molecular formula C39H41F2N15O2 and a molecular weight of 789.86 g/mol. Its IUPAC name is 2-amino-5-(4-cyclopropyl-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyridine-3-carbonitrile;5-[4-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name2-amino-5-(4-cyclopropyl-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyridine-3-carbonitrile;5-[4-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
PubChem CID158476402
Molecular FormulaC39H41F2N15O2
Molecular Weight789.86 g/mol
Exact Mass789.35
IUPAC Name2-amino-5-(4-cyclopropyl-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyridine-3-carbonitrile;5-[4-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
SMILESCC1(C)OCCn2c1nc1c(C3CC3)nc(-c3cnc(N)c(C#N)c3)nc12.CC1(C)OCCn2c1nc1c(N3CC4CC3CC4(F)F)nc(-c3cnc(N)nc3)nc12
InChIInChI=1S/C20H22F2N8O.C19H19N7O/c1-19(2)17-26-13-15(29(17)3-4-31-19)27-14(10-7-24-18(23)25-8-10)28-16(13)30-9-11-5-12(30)6-20(11,21)22;1-19(2)18-24-14-13(10-3-4-10)23-16(25-17(14)26(18)5-6-27-19)12-7-11(8-20)15(21)22-9-12/h7-8,11-12H,3-6,9H2,1-2H3,(H2,23,24,25);7,9-10H,3-6H2,1-2H3,(H2,21,22)
InChIKeyHGZLOGJQOCWQNN-UHFFFAOYSA-N
XLogP4.85
TPSA223.40 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.86
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 2-amino-5-(4-cyclopropyl-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyridine-3-carbonitrile;5-[4-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine with MolForge

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Related Compounds

US10131675, Example 92
CID 122517488
US10131675, Example 150
CID 122517646
US10131675, Example 82
CID 122536081
US10131675, Example 36
CID 122536083
US10131675, Example 75
CID 122536146
US10131675, Example 74
CID 122536155
US10131675, Example 90
CID 122536179
US10131675, Example 126
CID 122517556
US10131675, Example 144
CID 122536017
US10131675, Example 44
CID 122536054
US10131675, Example 125
CID 122536055
US10131675, Example 48
CID 122536075

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-cyclopropyl-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyridine-3-carbonitrile;5-[4-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The IUPAC name of 2-amino-5-(4-cyclopropyl-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyridine-3-carbonitrile;5-[4-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (CID 158476402) is 2-amino-5-(4-cyclopropyl-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyridine-3-carbonitrile;5-[4-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 2-amino-5-(4-cyclopropyl-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyridine-3-carbonitrile;5-[4-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 2-amino-5-(4-cyclopropyl-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyridine-3-carbonitrile;5-[4-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is CC1(C)OCCn2c1nc1c(C3CC3)nc(-c3cnc(N)c(C#N)c3)nc12.CC1(C)OCCn2c1nc1c(N3CC4CC3CC4(F)F)nc(-c3cnc(N)nc3)nc12.
What is the InChIKey of 2-amino-5-(4-cyclopropyl-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyridine-3-carbonitrile;5-[4-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The InChIKey is HGZLOGJQOCWQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N8O.C19H19N7O/c1-19(2)17-26-13-15(29(17)3-4-31-19)27-14(10-7-24-18(23)25-8-10)28-16(13)30-9-11-5-12(30)6-20(11,21)22;1-19(2)18-24-14-13(10-3-4-10)23-16(25-17(14)26(18)5-6-27-19)12-7-11(8-20)15(21)22-9-12/h7-8,11-12H,3-6,9H2,1-2H3,(H2,23,24,25);7,9-10H,3-6H2,1-2H3,(H2,21,22).
What are the key properties of 2-amino-5-(4-cyclopropyl-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyridine-3-carbonitrile;5-[4-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
2-amino-5-(4-cyclopropyl-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyridine-3-carbonitrile;5-[4-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine has a molecular weight of 789.86 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-cyclopropyl-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyridine-3-carbonitrile;5-[4-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 158476402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).