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

C27H27FN6O — CID 146676605

IUPAC4-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyrimidin-5-amine
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4ncncc4N)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1
InChIInChI=1S/C27H27FN6O/c1-16-8-18(10-19(28)9-16)21-12-32-23-3-2-17(26-22(29)13-30-15-33-26)11-20(23)27(21)34-6-4-25-24(14-34)31-5-7-35-25/h2-3,8-13,15,24-25,31H,4-7,14,29H2,1H3/t24-,25-/m1/s1
InChIKeySVRHWPPACMCIPB-JWQCQUIFSA-N
MW470.55 g/mol
LogP3.96
Rot. Bonds3

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

4-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyrimidin-5-amine (PubChem CID 146676605) has the molecular formula C27H27FN6O and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyrimidin-5-amine.

Molecular Properties

Compound Name4-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyrimidin-5-amine
PubChem CID146676605
Molecular FormulaC27H27FN6O
Molecular Weight470.55 g/mol
Exact Mass470.22
IUPAC Name4-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyrimidin-5-amine
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4ncncc4N)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1
InChIInChI=1S/C27H27FN6O/c1-16-8-18(10-19(28)9-16)21-12-32-23-3-2-17(26-22(29)13-30-15-33-26)11-20(23)27(21)34-6-4-25-24(14-34)31-5-7-35-25/h2-3,8-13,15,24-25,31H,4-7,14,29H2,1H3/t24-,25-/m1/s1
InChIKeySVRHWPPACMCIPB-JWQCQUIFSA-N
XLogP3.96
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyrimidin-5-amine?
The IUPAC name of 4-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyrimidin-5-amine (CID 146676605) is 4-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyrimidin-5-amine.
What is the SMILES notation for 4-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyrimidin-5-amine?
The canonical SMILES for 4-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyrimidin-5-amine is Cc1cc(F)cc(-c2cnc3ccc(-c4ncncc4N)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1.
What is the InChIKey of 4-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyrimidin-5-amine?
The InChIKey is SVRHWPPACMCIPB-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H27FN6O/c1-16-8-18(10-19(28)9-16)21-12-32-23-3-2-17(26-22(29)13-30-15-33-26)11-20(23)27(21)34-6-4-25-24(14-34)31-5-7-35-25/h2-3,8-13,15,24-25,31H,4-7,14,29H2,1H3/t24-,25-/m1/s1.
What are the key properties of 4-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyrimidin-5-amine?
4-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyrimidin-5-amine has a molecular weight of 470.55 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyrimidin-5-amine is sourced from PubChem (CID 146676605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).