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

C23H29F2N7O2 — CID 122536088

IUPAC3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine
SMILESCCC(C)Oc1cc(-c2nc(N3CCC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N
InChIInChI=1S/C23H29F2N7O2/c1-5-13(2)34-15-10-14(11-27-17(15)26)18-29-19(31-7-6-23(24,25)12-31)16-20(30-18)32-8-9-33-22(3,4)21(32)28-16/h10-11,13H,5-9,12H2,1-4H3,(H2,26,27)
InChIKeyQBJKHWPNQBRTBK-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.76
Rot. Bonds5

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

3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine (PubChem CID 122536088) has the molecular formula C23H29F2N7O2 and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine
PubChem CID122536088
Molecular FormulaC23H29F2N7O2
Molecular Weight473.53 g/mol
Exact Mass473.24
IUPAC Name3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine
SMILESCCC(C)Oc1cc(-c2nc(N3CCC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N
InChIInChI=1S/C23H29F2N7O2/c1-5-13(2)34-15-10-14(11-27-17(15)26)18-29-19(31-7-6-23(24,25)12-31)16-20(30-18)32-8-9-33-22(3,4)21(32)28-16/h10-11,13H,5-9,12H2,1-4H3,(H2,26,27)
InChIKeyQBJKHWPNQBRTBK-UHFFFAOYSA-N
XLogP3.76
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-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-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine?
The IUPAC name of 3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine (CID 122536088) is 3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-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-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine?
The canonical SMILES for 3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine is CCC(C)Oc1cc(-c2nc(N3CCC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N.
What is the InChIKey of 3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine?
The InChIKey is QBJKHWPNQBRTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N7O2/c1-5-13(2)34-15-10-14(11-27-17(15)26)18-29-19(31-7-6-23(24,25)12-31)16-20(30-18)32-8-9-33-22(3,4)21(32)28-16/h10-11,13H,5-9,12H2,1-4H3,(H2,26,27).
What are the key properties of 3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine?
3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine has a molecular weight of 473.53 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine is sourced from PubChem (CID 122536088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).