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

C18H20F2N8O — CID 122536108

IUPAC5-[4-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
SMILESCC1(C)OCCn2c1nc1c(N3C[C@@H](F)[C@@H](F)C3)nc(-c3cnc(N)nc3)nc12
InChIInChI=1S/C18H20F2N8O/c1-18(2)16-24-12-14(27-7-10(19)11(20)8-27)25-13(9-5-22-17(21)23-6-9)26-15(12)28(16)3-4-29-18/h5-6,10-11H,3-4,7-8H2,1-2H3,(H2,21,22,23)/t10-,11+
InChIKeyRYJQONXCUZUCGQ-PHIMTYICSA-N
MW402.41 g/mol
LogP1.63
Rot. Bonds2

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

5-[4-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (PubChem CID 122536108) has the molecular formula C18H20F2N8O and a molecular weight of 402.41 g/mol. Its IUPAC name is 5-[4-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
PubChem CID122536108
Molecular FormulaC18H20F2N8O
Molecular Weight402.41 g/mol
Exact Mass402.17
IUPAC Name5-[4-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
SMILESCC1(C)OCCn2c1nc1c(N3C[C@@H](F)[C@@H](F)C3)nc(-c3cnc(N)nc3)nc12
InChIInChI=1S/C18H20F2N8O/c1-18(2)16-24-12-14(27-7-10(19)11(20)8-27)25-13(9-5-22-17(21)23-6-9)26-15(12)28(16)3-4-29-18/h5-6,10-11H,3-4,7-8H2,1-2H3,(H2,21,22,23)/t10-,11+
InChIKeyRYJQONXCUZUCGQ-PHIMTYICSA-N
XLogP1.63
TPSA107.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[4-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[4-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (CID 122536108) is 5-[4-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is CC1(C)OCCn2c1nc1c(N3C[C@@H](F)[C@@H](F)C3)nc(-c3cnc(N)nc3)nc12.
What is the InChIKey of 5-[4-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The InChIKey is RYJQONXCUZUCGQ-PHIMTYICSA-N. The full InChI is InChI=1S/C18H20F2N8O/c1-18(2)16-24-12-14(27-7-10(19)11(20)8-27)25-13(9-5-22-17(21)23-6-9)26-15(12)28(16)3-4-29-18/h5-6,10-11H,3-4,7-8H2,1-2H3,(H2,21,22,23)/t10-,11+.
What are the key properties of 5-[4-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
5-[4-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine has a molecular weight of 402.41 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 122536108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).