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

C20H26N8O — CID 122536161

IUPAC5-[4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
SMILESC[C@@H]1CC[C@H](C)N1c1nc(-c2cnc(N)nc2)nc2c1nc1n2CCOC1(C)C
InChIInChI=1S/C20H26N8O/c1-11-5-6-12(2)28(11)17-14-16(27-7-8-29-20(3,4)18(27)24-14)25-15(26-17)13-9-22-19(21)23-10-13/h9-12H,5-8H2,1-4H3,(H2,21,22,23)/t11-,12+
InChIKeyOSLFABDDFRPZIA-TXEJJXNPSA-N
MW394.48 g/mol
LogP2.51
Rot. Bonds2

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

5-[4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (PubChem CID 122536161) has the molecular formula C20H26N8O and a molecular weight of 394.48 g/mol. Its IUPAC name is 5-[4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
PubChem CID122536161
Molecular FormulaC20H26N8O
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Name5-[4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
SMILESC[C@@H]1CC[C@H](C)N1c1nc(-c2cnc(N)nc2)nc2c1nc1n2CCOC1(C)C
InChIInChI=1S/C20H26N8O/c1-11-5-6-12(2)28(11)17-14-16(27-7-8-29-20(3,4)18(27)24-14)25-15(26-17)13-9-22-19(21)23-10-13/h9-12H,5-8H2,1-4H3,(H2,21,22,23)/t11-,12+
InChIKeyOSLFABDDFRPZIA-TXEJJXNPSA-N
XLogP2.51
TPSA107.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[4-[(2S,5R)-2,5-dimethylpyrrolidin-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-[(2S,5R)-2,5-dimethylpyrrolidin-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-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (CID 122536161) is 5-[4-[(2S,5R)-2,5-dimethylpyrrolidin-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-[(2S,5R)-2,5-dimethylpyrrolidin-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-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is C[C@@H]1CC[C@H](C)N1c1nc(-c2cnc(N)nc2)nc2c1nc1n2CCOC1(C)C.
What is the InChIKey of 5-[4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The InChIKey is OSLFABDDFRPZIA-TXEJJXNPSA-N. The full InChI is InChI=1S/C20H26N8O/c1-11-5-6-12(2)28(11)17-14-16(27-7-8-29-20(3,4)18(27)24-14)25-15(26-17)13-9-22-19(21)23-10-13/h9-12H,5-8H2,1-4H3,(H2,21,22,23)/t11-,12+.
What are the key properties of 5-[4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
5-[4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine has a molecular weight of 394.48 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 122536161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).