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

C19H21F3N8O — CID 122536072

IUPAC5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
SMILESCC1(C)OCCn2c1nc1c(N3CCC(C(F)(F)F)C3)nc(-c3cnc(N)nc3)nc12
InChIInChI=1S/C19H21F3N8O/c1-18(2)16-26-12-14(29-4-3-11(9-29)19(20,21)22)27-13(10-7-24-17(23)25-8-10)28-15(12)30(16)5-6-31-18/h7-8,11H,3-6,9H2,1-2H3,(H2,23,24,25)
InChIKeyAQSWLPJKHGETQY-UHFFFAOYSA-N
MW434.43 g/mol
LogP2.52
Rot. Bonds2

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

5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (PubChem CID 122536072) has the molecular formula C19H21F3N8O and a molecular weight of 434.43 g/mol. Its IUPAC name is 5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
PubChem CID122536072
Molecular FormulaC19H21F3N8O
Molecular Weight434.43 g/mol
Exact Mass434.18
IUPAC Name5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
SMILESCC1(C)OCCn2c1nc1c(N3CCC(C(F)(F)F)C3)nc(-c3cnc(N)nc3)nc12
InChIInChI=1S/C19H21F3N8O/c1-18(2)16-26-12-14(29-4-3-11(9-29)19(20,21)22)27-13(10-7-24-17(23)25-8-10)28-15(12)30(16)5-6-31-18/h7-8,11H,3-6,9H2,1-2H3,(H2,23,24,25)
InChIKeyAQSWLPJKHGETQY-UHFFFAOYSA-N
XLogP2.52
TPSA107.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (CID 122536072) is 5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is CC1(C)OCCn2c1nc1c(N3CCC(C(F)(F)F)C3)nc(-c3cnc(N)nc3)nc12.
What is the InChIKey of 5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The InChIKey is AQSWLPJKHGETQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N8O/c1-18(2)16-26-12-14(29-4-3-11(9-29)19(20,21)22)27-13(10-7-24-17(23)25-8-10)28-15(12)30(16)5-6-31-18/h7-8,11H,3-6,9H2,1-2H3,(H2,23,24,25).
What are the key properties of 5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine has a molecular weight of 434.43 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 122536072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).