4-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyrimidin-5-amine

C26H24F2N6O — CID 155295577

IUPAC4-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyrimidin-5-amine
SMILESNc1cncnc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC4NCCO[C@@H]4C3)c2c1
InChIInChI=1S/C26H24F2N6O/c27-17-7-16(8-18(28)10-17)20-11-32-22-2-1-15(25-21(29)12-30-14-33-25)9-19(22)26(20)34-5-3-23-24(13-34)35-6-4-31-23/h1-2,7-12,14,23-24,31H,3-6,13,29H2/t23?,24-/m1/s1
InChIKeyKCPNDJNAXUQVNP-XMMISQBUSA-N
MW474.52 g/mol
LogP3.79
Rot. Bonds3

About 4-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyrimidin-5-amine

4-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyrimidin-5-amine (PubChem CID 155295577) has the molecular formula C26H24F2N6O and a molecular weight of 474.52 g/mol. Its IUPAC name is 4-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyrimidin-5-amine.

Molecular Properties

Compound Name4-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyrimidin-5-amine
PubChem CID155295577
Molecular FormulaC26H24F2N6O
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name4-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyrimidin-5-amine
SMILESNc1cncnc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC4NCCO[C@@H]4C3)c2c1
InChIInChI=1S/C26H24F2N6O/c27-17-7-16(8-18(28)10-17)20-11-32-22-2-1-15(25-21(29)12-30-14-33-25)9-19(22)26(20)34-5-3-23-24(13-34)35-6-4-31-23/h1-2,7-12,14,23-24,31H,3-6,13,29H2/t23?,24-/m1/s1
InChIKeyKCPNDJNAXUQVNP-XMMISQBUSA-N
XLogP3.79
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyrimidin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyrimidin-5-amine?
The IUPAC name of 4-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyrimidin-5-amine (CID 155295577) is 4-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyrimidin-5-amine.
What is the SMILES notation for 4-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyrimidin-5-amine?
The canonical SMILES for 4-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyrimidin-5-amine is Nc1cncnc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC4NCCO[C@@H]4C3)c2c1.
What is the InChIKey of 4-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyrimidin-5-amine?
The InChIKey is KCPNDJNAXUQVNP-XMMISQBUSA-N. The full InChI is InChI=1S/C26H24F2N6O/c27-17-7-16(8-18(28)10-17)20-11-32-22-2-1-15(25-21(29)12-30-14-33-25)9-19(22)26(20)34-5-3-23-24(13-34)35-6-4-31-23/h1-2,7-12,14,23-24,31H,3-6,13,29H2/t23?,24-/m1/s1.
What are the key properties of 4-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyrimidin-5-amine?
4-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyrimidin-5-amine has a molecular weight of 474.52 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyrimidin-5-amine is sourced from PubChem (CID 155295577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).