N-[6-methoxy-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]-4-methyl-2-(2,2,2-trifluoroethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-8-amine

C22H23F3N6O2 — CID 68755416

IUPACN-[6-methoxy-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]-4-methyl-2-(2,2,2-trifluoroethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-8-amine
SMILESCOc1nc(Nc2ccc3c(n2)OC(CC(F)(F)F)CN(C)C3)ccc1-c1cc(C)ncn1
InChIInChI=1S/C22H23F3N6O2/c1-13-8-17(27-12-26-13)16-5-7-19(30-21(16)32-3)28-18-6-4-14-10-31(2)11-15(9-22(23,24)25)33-20(14)29-18/h4-8,12,15H,9-11H2,1-3H3,(H,28,29,30)
InChIKeyXMQVXHGKHAQJOH-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.14
Rot. Bonds5

About N-[6-methoxy-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]-4-methyl-2-(2,2,2-trifluoroethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-8-amine

N-[6-methoxy-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]-4-methyl-2-(2,2,2-trifluoroethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-8-amine (PubChem CID 68755416) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is N-[6-methoxy-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]-4-methyl-2-(2,2,2-trifluoroethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-8-amine.

Molecular Properties

Compound NameN-[6-methoxy-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]-4-methyl-2-(2,2,2-trifluoroethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-8-amine
PubChem CID68755416
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC NameN-[6-methoxy-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]-4-methyl-2-(2,2,2-trifluoroethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-8-amine
SMILESCOc1nc(Nc2ccc3c(n2)OC(CC(F)(F)F)CN(C)C3)ccc1-c1cc(C)ncn1
InChIInChI=1S/C22H23F3N6O2/c1-13-8-17(27-12-26-13)16-5-7-19(30-21(16)32-3)28-18-6-4-14-10-31(2)11-15(9-22(23,24)25)33-20(14)29-18/h4-8,12,15H,9-11H2,1-3H3,(H,28,29,30)
InChIKeyXMQVXHGKHAQJOH-UHFFFAOYSA-N
XLogP4.14
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[6-methoxy-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]-4-methyl-2-(2,2,2-trifluoroethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-methoxy-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]-4-methyl-2-(2,2,2-trifluoroethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-8-amine?
The IUPAC name of N-[6-methoxy-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]-4-methyl-2-(2,2,2-trifluoroethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-8-amine (CID 68755416) is N-[6-methoxy-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]-4-methyl-2-(2,2,2-trifluoroethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-8-amine.
What is the SMILES notation for N-[6-methoxy-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]-4-methyl-2-(2,2,2-trifluoroethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-8-amine?
The canonical SMILES for N-[6-methoxy-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]-4-methyl-2-(2,2,2-trifluoroethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-8-amine is COc1nc(Nc2ccc3c(n2)OC(CC(F)(F)F)CN(C)C3)ccc1-c1cc(C)ncn1.
What is the InChIKey of N-[6-methoxy-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]-4-methyl-2-(2,2,2-trifluoroethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-8-amine?
The InChIKey is XMQVXHGKHAQJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-13-8-17(27-12-26-13)16-5-7-19(30-21(16)32-3)28-18-6-4-14-10-31(2)11-15(9-22(23,24)25)33-20(14)29-18/h4-8,12,15H,9-11H2,1-3H3,(H,28,29,30).
What are the key properties of N-[6-methoxy-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]-4-methyl-2-(2,2,2-trifluoroethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-8-amine?
N-[6-methoxy-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]-4-methyl-2-(2,2,2-trifluoroethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-8-amine has a molecular weight of 460.46 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methoxy-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]-4-methyl-2-(2,2,2-trifluoroethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-8-amine is sourced from PubChem (CID 68755416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).