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

C22H25F2N7O2 — CID 122536112

IUPAC3-(cyclopropylmethoxy)-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine
SMILESCC1(C)OCCn2c1nc1c(N3CC(F)(F)C3)nc(-c3cnc(N)c(OCC4CC4)c3)nc12
InChIInChI=1S/C22H25F2N7O2/c1-21(2)20-27-15-18(30-10-22(23,24)11-30)28-17(29-19(15)31(20)5-6-33-21)13-7-14(16(25)26-8-13)32-9-12-3-4-12/h7-8,12H,3-6,9-11H2,1-2H3,(H2,25,26)
InChIKeyRBYKFQFUDDZPMT-UHFFFAOYSA-N
MW457.49 g/mol
LogP2.98
Rot. Bonds5

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

3-(cyclopropylmethoxy)-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine (PubChem CID 122536112) has the molecular formula C22H25F2N7O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine
PubChem CID122536112
Molecular FormulaC22H25F2N7O2
Molecular Weight457.49 g/mol
Exact Mass457.20
IUPAC Name3-(cyclopropylmethoxy)-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine
SMILESCC1(C)OCCn2c1nc1c(N3CC(F)(F)C3)nc(-c3cnc(N)c(OCC4CC4)c3)nc12
InChIInChI=1S/C22H25F2N7O2/c1-21(2)20-27-15-18(30-10-22(23,24)11-30)28-17(29-19(15)31(20)5-6-33-21)13-7-14(16(25)26-8-13)32-9-12-3-4-12/h7-8,12H,3-6,9-11H2,1-2H3,(H2,25,26)
InChIKeyRBYKFQFUDDZPMT-UHFFFAOYSA-N
XLogP2.98
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(cyclopropylmethoxy)-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine?
The IUPAC name of 3-(cyclopropylmethoxy)-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine (CID 122536112) is 3-(cyclopropylmethoxy)-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine.
What is the SMILES notation for 3-(cyclopropylmethoxy)-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine?
The canonical SMILES for 3-(cyclopropylmethoxy)-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine is CC1(C)OCCn2c1nc1c(N3CC(F)(F)C3)nc(-c3cnc(N)c(OCC4CC4)c3)nc12.
What is the InChIKey of 3-(cyclopropylmethoxy)-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine?
The InChIKey is RBYKFQFUDDZPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O2/c1-21(2)20-27-15-18(30-10-22(23,24)11-30)28-17(29-19(15)31(20)5-6-33-21)13-7-14(16(25)26-8-13)32-9-12-3-4-12/h7-8,12H,3-6,9-11H2,1-2H3,(H2,25,26).
What are the key properties of 3-(cyclopropylmethoxy)-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine?
3-(cyclopropylmethoxy)-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine has a molecular weight of 457.49 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine is sourced from PubChem (CID 122536112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).